N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C57H67N9O5S2 — CID 167519831

About N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167519831) has the molecular formula C57H67N9O5S2 and a molecular weight of 1022.35 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-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-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 167519831
• Molecular Formula: C57H67N9O5S2
• Molecular Weight: 1022.35 g/mol
• Exact Mass: 1021.47
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NS(=O)c2ccc(N3CCC(C(=O)NC(C(=O)N4CCCC4C)C(C)(C)C)CC3)cc2)cccc1N(C)C(C)C
• InChI: InChI=1S/C57H67N9O5S2/c1-35(2)63(8)47-19-12-16-42(37(47)4)43-25-26-49(65-33-27-38-15-11-17-44(45(38)34-65)53(68)61-56-58-46-18-9-10-20-48(46)72-56)59-50(43)54(69)62-73(71)41-23-21-40(22-24-41)64-31-28-39(29-32-64)52(67)60-51(57(5,6)7)55(70)66-30-13-14-36(66)3/h9-12,15-26,35-36,39,51H,13-14,27-34H2,1-8H3,(H,60,67)(H,62,69)(H,58,61,68)
• InChIKey: FOPJGBVXLOHFPL-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 160.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.35
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-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-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167519831) is N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-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-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-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-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NS(=O)c2ccc(N3CCC(C(=O)NC(C(=O)N4CCCC4C)C(C)(C)C)CC3)cc2)cccc1N(C)C(C)C.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is FOPJGBVXLOHFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67N9O5S2/c1-35(2)63(8)47-19-12-16-42(37(47)4)43-25-26-49(65-33-27-38-15-11-17-44(45(38)34-65)53(68)61-56-58-46-18-9-10-20-48(46)72-56)59-50(43)54(69)62-73(71)41-23-21-40(22-24-41)64-31-28-39(29-32-64)52(67)60-51(57(5,6)7)55(70)66-30-13-14-36(66)3/h9-12,15-26,35-36,39,51H,13-14,27-34H2,1-8H3,(H,60,67)(H,62,69)(H,58,61,68).

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

N-(1,3-benzothiazol-2-yl)-2-[6-[[4-[4-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1022.35 g/mol, XLogP of 9.54, 13 rotatable bonds, 3 hydrogen bond donors, and 11 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-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoyl]piperidin-1-yl]phenyl]sulfinylcarbamoyl]-5-[2-methyl-3-[methyl(propan-2-yl)amino]phenyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167519831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).