N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

C46H47N9O4S2 — CID 175846759

About N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 175846759) has the molecular formula C46H47N9O4S2 and a molecular weight of 854.08 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-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-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 175846759
• Molecular Formula: C46H47N9O4S2
• Molecular Weight: 854.08 g/mol
• Exact Mass: 853.32
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NS(=O)(=O)c2ccc(N3CCCCC3)c(C#N)c2)cnn1CC1CCCCC1
• InChI: InChI=1S/C46H47N9O4S2/c1-30-37(27-48-55(30)28-31-11-4-2-5-12-31)35-18-20-42(50-43(35)45(57)52-61(58,59)34-17-19-40(33(25-34)26-47)53-22-8-3-9-23-53)54-24-21-32-13-10-14-36(38(32)29-54)44(56)51-46-49-39-15-6-7-16-41(39)60-46/h6-7,10,13-20,25,27,31H,2-5,8-9,11-12,21-24,28-29H2,1H3,(H,52,57)(H,49,51,56)
• InChIKey: CANUDBLDZHMUNZ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 166.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.08
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-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-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 175846759) is N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-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-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-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-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NS(=O)(=O)c2ccc(N3CCCCC3)c(C#N)c2)cnn1CC1CCCCC1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is CANUDBLDZHMUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N9O4S2/c1-30-37(27-48-55(30)28-31-11-4-2-5-12-31)35-18-20-42(50-43(35)45(57)52-61(58,59)34-17-19-40(33(25-34)26-47)53-22-8-3-9-23-53)54-24-21-32-13-10-14-36(38(32)29-54)44(56)51-46-49-39-15-6-7-16-41(39)60-46/h6-7,10,13-20,25,27,31H,2-5,8-9,11-12,21-24,28-29H2,1H3,(H,52,57)(H,49,51,56).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 854.08 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[6-[(3-cyano-4-piperidin-1-ylphenyl)sulfonylcarbamoyl]-5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 175846759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).