2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

C49H60ClN13O2S2 — CID 162086294

About 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide

2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 162086294) has the molecular formula C49H60ClN13O2S2 and a molecular weight of 962.69 g/mol. Its IUPAC name is 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 162086294
• Molecular Formula: C49H60ClN13O2S2
• Molecular Weight: 962.69 g/mol
• Exact Mass: 961.41
• IUPAC Name: 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide
• SMILES: CC(C)CC(C)C.CC(C)N(c1nc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2s1)C(C)C.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(Cl)sc3c2)n1
• InChI: InChI=1S/C24H29N7OS.C18H15ClN6OS.C7H16/c1-14(2)30-13-25-29-22(30)19-8-7-9-21(26-19)28-23(32)17-10-11-18-20(12-17)33-24(27-18)31(15(3)4)16(5)6;1-10(2)25-9-20-24-16(25)13-4-3-5-15(21-13)23-17(26)11-6-7-12-14(8-11)27-18(19)22-12;1-6(2)5-7(3)4/h7-16H,1-6H3,(H,26,28,32);3-10H,1-2H3,(H,21,23,26);6-7H,5H2,1-4H3
• InChIKey: ZCZSFRCIQMMTCW-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 174.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.69
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide (CID 162086294) is 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is CC(C)CC(C)C.CC(C)N(c1nc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2s1)C(C)C.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3nc(Cl)sc3c2)n1.

What is the InChIKey of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is ZCZSFRCIQMMTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS.C18H15ClN6OS.C7H16/c1-14(2)30-13-25-29-22(30)19-8-7-9-21(26-19)28-23(32)17-10-11-18-20(12-17)33-24(27-18)31(15(3)4)16(5)6;1-10(2)25-9-20-24-16(25)13-4-3-5-15(21-13)23-17(26)11-6-7-12-14(8-11)27-18(19)22-12;1-6(2)5-7(3)4/h7-16H,1-6H3,(H,26,28,32);3-10H,1-2H3,(H,21,23,26);6-7H,5H2,1-4H3.

What are the key properties of 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide?

2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 962.69 g/mol, XLogP of 12.53, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide;2,4-dimethylpentane;2-[di(propan-2-yl)amino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 162086294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).