6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide

C65H76N14O4S3 — CID 167520362

About 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide (PubChem CID 167520362) has the molecular formula C65H76N14O4S3 and a molecular weight of 1213.62 g/mol. Its IUPAC name is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide
• PubChem CID: 167520362
• Molecular Formula: C65H76N14O4S3
• Molecular Weight: 1213.62 g/mol
• Exact Mass: 1212.53
• IUPAC Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide
• SMILES: Cc1cc(N(C)c2ccc(-c3cnn(CC4CCCCC4)c3C)c(C(=O)NSc3ccc(N4CCC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc3)n2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C65H76N14O4S3/c1-39-35-55(73-74-59(39)72-64-69-51-17-12-13-19-53(51)85-64)76(8)54-29-28-49(50-36-67-79(42(50)4)37-43-15-10-9-11-16-43)56(70-54)62(82)75-86-48-26-24-47(25-27-48)77-33-30-46(31-34-77)60(80)71-58(65(5,6)7)63(83)78-32-14-18-52(78)61(81)68-40(2)44-20-22-45(23-21-44)57-41(3)66-38-84-57/h12-13,17,19-29,35-36,38,40,43,46,52,58H,9-11,14-16,18,30-34,37H2,1-8H3,(H,68,81)(H,71,80)(H,75,82)(H,69,72,74)
• InChIKey: YEGHOYIREGQIBX-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 208.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.62
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide?

The IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide (CID 167520362) is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide.

What is the SMILES notation for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide?

The canonical SMILES for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide is Cc1cc(N(C)c2ccc(-c3cnn(CC4CCCCC4)c3C)c(C(=O)NSc3ccc(N4CCC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(C)c5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)cc3)n2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide?

The InChIKey is YEGHOYIREGQIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H76N14O4S3/c1-39-35-55(73-74-59(39)72-64-69-51-17-12-13-19-53(51)85-64)76(8)54-29-28-49(50-36-67-79(42(50)4)37-43-15-10-9-11-16-43)56(70-54)62(82)75-86-48-26-24-47(25-27-48)77-33-30-46(31-34-77)60(80)71-58(65(5,6)7)63(83)78-32-14-18-52(78)61(81)68-40(2)44-20-22-45(23-21-44)57-41(3)66-38-84-57/h12-13,17,19-29,35-36,38,40,43,46,52,58H,9-11,14-16,18,30-34,37H2,1-8H3,(H,68,81)(H,71,80)(H,75,82)(H,69,72,74).

What are the key properties of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide?

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide has a molecular weight of 1213.62 g/mol, XLogP of 12.54, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-N-[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]sulfanylpyridine-2-carboxamide is sourced from PubChem (CID 167520362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).