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

C69H78N12O5S3 — CID 167519939

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

N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 167519939) has the molecular formula C69H78N12O5S3 and a molecular weight of 1251.66 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 167519939
• Molecular Formula: C69H78N12O5S3
• Molecular Weight: 1251.66 g/mol
• Exact Mass: 1250.54
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)c2ccc(N3CCC(SNC(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cnn(CC5CCCCC5)c4C)CC3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C69H78N12O5S3/c1-42(46-21-23-48(24-22-46)61-43(2)70-41-87-61)72-65(84)57-19-13-34-80(57)67(86)62(69(4,5)6)75-63(82)49-25-27-50(28-26-49)78-36-32-51(33-37-78)89-77-66(85)60-52(54-38-71-81(44(54)3)39-45-14-8-7-9-15-45)29-30-59(74-60)79-35-31-47-16-12-17-53(55(47)40-79)64(83)76-68-73-56-18-10-11-20-58(56)88-68/h10-12,16-18,20-30,38,41-42,45,51,57,62H,7-9,13-15,19,31-37,39-40H2,1-6H3,(H,72,84)(H,75,82)(H,77,85)(H,73,76,83)
• InChIKey: XGIRKRPDLOXCCU-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 199.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.66
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', '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-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 167519939) is N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(NC(=O)c2ccc(N3CCC(SNC(=O)c4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)ccc4-c4cnn(CC5CCCCC5)c4C)CC3)cc2)C(C)(C)C)cc1.

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

The InChIKey is XGIRKRPDLOXCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H78N12O5S3/c1-42(46-21-23-48(24-22-46)61-43(2)70-41-87-61)72-65(84)57-19-13-34-80(57)67(86)62(69(4,5)6)75-63(82)49-25-27-50(28-26-49)78-36-32-51(33-37-78)89-77-66(85)60-52(54-38-71-81(44(54)3)39-45-14-8-7-9-15-45)29-30-59(74-60)79-35-31-47-16-12-17-53(55(47)40-79)64(83)76-68-73-56-18-10-11-20-58(56)88-68/h10-12,16-18,20-30,38,41-42,45,51,57,62H,7-9,13-15,19,31-37,39-40H2,1-6H3,(H,72,84)(H,75,82)(H,77,85)(H,73,76,83).

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

N-(1,3-benzothiazol-2-yl)-2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 1251.66 g/mol, XLogP of 12.75, 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-[[1-[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]phenyl]piperidin-4-yl]sulfanylcarbamoyl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 167519939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).