N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C67H76N12O7S3 — CID 167521161

About N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167521161) has the molecular formula C67H76N12O7S3 and a molecular weight of 1257.62 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 167521161
• Molecular Formula: C67H76N12O7S3
• Molecular Weight: 1257.62 g/mol
• Exact Mass: 1256.51
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)C2CCN(c3ccc(S(=O)(=O)NC(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cnn(CC(C)(C)C)c4C)cc3)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C67H76N12O7S3/c1-40(43-19-21-45(22-20-43)58-41(2)68-39-87-58)70-62(82)54-17-13-32-78(54)64(84)59(67(7,8)9)73-60(80)46-30-33-76(34-31-46)47-23-25-48(26-24-47)89(85,86)75-63(83)57-49(51-36-69-79(42(51)3)38-66(4,5)6)27-28-56(72-57)77-35-29-44-14-12-15-50(52(44)37-77)61(81)74-65-71-53-16-10-11-18-55(53)88-65/h10-12,14-16,18-28,36,39-40,46,54,59H,13,17,29-35,37-38H2,1-9H3,(H,70,82)(H,73,80)(H,75,83)(H,71,74,81)
• InChIKey: VPGGTMDGFLKVTL-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 233.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.62
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167521161) is N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)C2CCN(c3ccc(S(=O)(=O)NC(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cnn(CC(C)(C)C)c4C)cc3)CC2)C(C)(C)C)cc1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is VPGGTMDGFLKVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H76N12O7S3/c1-40(43-19-21-45(22-20-43)58-41(2)68-39-87-58)70-62(82)54-17-13-32-78(54)64(84)59(67(7,8)9)73-60(80)46-30-33-76(34-31-46)47-23-25-48(26-24-47)89(85,86)75-63(83)57-49(51-36-69-79(42(51)3)38-66(4,5)6)27-28-56(72-57)77-35-29-44-14-12-15-50(52(44)37-77)61(81)74-65-71-53-16-10-11-18-55(53)88-65/h10-12,14-16,18-28,36,39-40,46,54,59H,13,17,29-35,37-38H2,1-9H3,(H,70,82)(H,73,80)(H,75,83)(H,71,74,81).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1257.62 g/mol, XLogP of 10.89, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfonylcarbamoyl]-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167521161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).