methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C33H32N8O4S — CID 59011277

About methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 59011277) has the molecular formula C33H32N8O4S and a molecular weight of 636.74 g/mol. Its IUPAC name is methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• PubChem CID: 59011277
• Molecular Formula: C33H32N8O4S
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.23
• IUPAC Name: methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• SMILES: COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N3CCN(Cc4cccnc4)CC3)cc1OC)CC2
• InChI: InChI=1S/C33H32N8O4S/c1-44-27-17-22(31(42)40-15-13-39(14-16-40)20-21-5-3-11-34-18-21)7-10-26(27)41-29-24(28(38-41)23-6-4-12-35-19-23)8-9-25-30(29)46-32(36-25)37-33(43)45-2/h3-7,10-12,17-19H,8-9,13-16,20H2,1-2H3,(H,36,37,43)
• InChIKey: QCNLGTNCQRYTCP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 127.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The IUPAC name of methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 59011277) is methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-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-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)N3CCN(Cc4cccnc4)CC3)cc1OC)CC2.

What is the InChIKey of methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The InChIKey is QCNLGTNCQRYTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O4S/c1-44-27-17-22(31(42)40-15-13-39(14-16-40)20-21-5-3-11-34-18-21)7-10-26(27)41-29-24(28(38-41)23-6-4-12-35-19-23)8-9-25-30(29)46-32(36-25)37-33(43)45-2/h3-7,10-12,17-19H,8-9,13-16,20H2,1-2H3,(H,36,37,43).

What are the key properties of methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 636.74 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-methoxy-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 59011277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).