methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C128H122N30O19S8 — CID 159043934

About methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 159043934) has the molecular formula C128H122N30O19S8 and a molecular weight of 2641.11 g/mol. Its IUPAC name is methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• PubChem CID: 159043934
• Molecular Formula: C128H122N30O19S8
• Molecular Weight: 2641.11 g/mol
• Exact Mass: 2638.73
• IUPAC Name: methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• SMILES: C#Cc1cc(C(=O)N(C)C)ccc1-n1nc(-c2cccnc2)c2c1-c1sc(NC(=O)OC)nc1CC2.COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OC(C)C)CC2.COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1S(C)(=O)=O)CC2.COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1S(C)=O)CC2.COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1SC)CC2
• InChI: InChI=1S/C27H28N6O4S.C26H22N6O3S.C25H24N6O5S2.C25H24N6O4S2.C25H24N6O3S2/c1-15(2)37-21-13-16(25(34)32(3)4)8-11-20(21)33-23-18(22(31-33)17-7-6-12-28-14-17)9-10-19-24(23)38-26(29-19)30-27(35)36-5;1-5-15-13-16(24(33)31(2)3)8-11-20(15)32-22-18(21(30-32)17-7-6-12-27-14-17)9-10-19-23(22)36-25(28-19)29-26(34)35-4;1-30(2)23(32)14-7-10-18(19(12-14)38(4,34)35)31-21-16(20(29-31)15-6-5-11-26-13-15)8-9-17-22(21)37-24(27-17)28-25(33)36-3;1-30(2)23(32)14-7-10-18(19(12-14)37(4)34)31-21-16(20(29-31)15-6-5-11-26-13-15)8-9-17-22(21)36-24(27-17)28-25(33)35-3;1-30(2)23(32)14-7-10-18(19(12-14)35-4)31-21-16(20(29-31)15-6-5-11-26-13-15)8-9-17-22(21)36-24(27-17)28-25(33)34-3/h6-8,11-15H,9-10H2,1-5H3,(H,29,30,35);1,6-8,11-14H,9-10H2,2-4H3,(H,28,29,34);5-7,10-13H,8-9H2,1-4H3,(H,27,28,33);5-7,10-13H,8-9H2,1-4H3,(H,27,28,33);5-7,10-13H,8-9H2,1-4H3,(H,27,28,33)
• InChIKey: JWKMOVRSKUABPW-UHFFFAOYSA-N
• XLogP: 20.81
• TPSA: 571.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 25
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2641.11
LogP ≤ 5	20.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The IUPAC name of methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 159043934) is methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

What is the SMILES notation for methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The canonical SMILES for methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is C#Cc1cc(C(=O)N(C)C)ccc1-n1nc(-c2cccnc2)c2c1-c1sc(NC(=O)OC)nc1CC2.COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1OC(C)C)CC2.COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1S(C)(=O)=O)CC2.COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1S(C)=O)CC2.COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N(C)C)cc1SC)CC2.

What is the InChIKey of methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The InChIKey is JWKMOVRSKUABPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S.C26H22N6O3S.C25H24N6O5S2.C25H24N6O4S2.C25H24N6O3S2/c1-15(2)37-21-13-16(25(34)32(3)4)8-11-20(21)33-23-18(22(31-33)17-7-6-12-28-14-17)9-10-19-24(23)38-26(29-19)30-27(35)36-5;1-5-15-13-16(24(33)31(2)3)8-11-20(15)32-22-18(21(30-32)17-7-6-12-27-14-17)9-10-19-23(22)36-25(28-19)29-26(34)35-4;1-30(2)23(32)14-7-10-18(19(12-14)38(4,34)35)31-21-16(20(29-31)15-6-5-11-26-13-15)8-9-17-22(21)37-24(27-17)28-25(33)36-3;1-30(2)23(32)14-7-10-18(19(12-14)37(4)34)31-21-16(20(29-31)15-6-5-11-26-13-15)8-9-17-22(21)36-24(27-17)28-25(33)35-3;1-30(2)23(32)14-7-10-18(19(12-14)35-4)31-21-16(20(29-31)15-6-5-11-26-13-15)8-9-17-22(21)36-24(27-17)28-25(33)34-3/h6-8,11-15H,9-10H2,1-5H3,(H,29,30,35);1,6-8,11-14H,9-10H2,2-4H3,(H,28,29,34);5-7,10-13H,8-9H2,1-4H3,(H,27,28,33);5-7,10-13H,8-9H2,1-4H3,(H,27,28,33);5-7,10-13H,8-9H2,1-4H3,(H,27,28,33).

What are the key properties of methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 2641.11 g/mol, XLogP of 20.81, 25 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[4-(dimethylcarbamoyl)-2-ethynylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfanylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfinylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-methylsulfonylphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate;methyl N-[1-[4-(dimethylcarbamoyl)-2-propan-2-yloxyphenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 159043934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).