N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

C71H84N12O6S3 — CID 167521034

About N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide

N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (PubChem CID 167521034) has the molecular formula C71H84N12O6S3 and a molecular weight of 1297.73 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
• PubChem CID: 167521034
• Molecular Formula: C71H84N12O6S3
• Molecular Weight: 1297.73 g/mol
• Exact Mass: 1296.58
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
• SMILES: Cc1cc(N2CCC(C(=O)NC(C(=O)N3CCCC3C)C(C)(C)C)CC2)ccc1S(=O)NC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(CC2CCCCC2)c1C.Cc1ncsc1-c1ccc(C(C)NC=O)cc1
• InChI: InChI=1S/C58H70N10O5S2.C13H14N2OS/c1-36-32-42(65-29-26-41(27-30-65)53(69)62-52(58(4,5)6)56(72)67-28-13-14-37(67)2)21-23-49(36)75(73)64-55(71)51-43(45-33-59-68(38(45)3)34-39-15-8-7-9-16-39)22-24-50(61-51)66-31-25-40-17-12-18-44(46(40)35-66)54(70)63-57-60-47-19-10-11-20-48(47)74-57;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13/h10-12,17-24,32-33,37,39,41,52H,7-9,13-16,25-31,34-35H2,1-6H3,(H,62,69)(H,64,71)(H,60,63,70);3-9H,1-2H3,(H,14,16)
• InChIKey: GXEBXQAKMXNDKY-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 216.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.73
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide (CID 167521034) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is Cc1cc(N2CCC(C(=O)NC(C(=O)N3CCCC3C)C(C)(C)C)CC2)ccc1S(=O)NC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(CC2CCCCC2)c1C.Cc1ncsc1-c1ccc(C(C)NC=O)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

The InChIKey is GXEBXQAKMXNDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N10O5S2.C13H14N2OS/c1-36-32-42(65-29-26-41(27-30-65)53(69)62-52(58(4,5)6)56(72)67-28-13-14-37(67)2)21-23-49(36)75(73)64-55(71)51-43(45-33-59-68(38(45)3)34-39-15-8-7-9-16-39)22-24-50(61-51)66-31-25-40-17-12-18-44(46(40)35-66)54(70)63-57-60-47-19-10-11-20-48(47)74-57;1-9(14-7-16)11-3-5-12(6-4-11)13-10(2)15-8-17-13/h10-12,17-24,32-33,37,39,41,52H,7-9,13-16,25-31,34-35H2,1-6H3,(H,62,69)(H,64,71)(H,60,63,70);3-9H,1-2H3,(H,14,16).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide?

N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide has a molecular weight of 1297.73 g/mol, XLogP of 12.70, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]-2-methylphenyl]sulfinylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide is sourced from PubChem (CID 167521034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).