methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C42H34N12O3S5 — CID 166555872

About methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 166555872) has the molecular formula C42H34N12O3S5 and a molecular weight of 915.15 g/mol. Its IUPAC name is methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 166555872
• Molecular Formula: C42H34N12O3S5
• Molecular Weight: 915.15 g/mol
• Exact Mass: 914.15
• IUPAC Name: methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: C.O=C(Nc1nc2ccc(NSc3cccs3)cc2s1)c1cc2n(n1)CCCN(C(=O)c1ccc(-c3csc(-n4[nH]c(-c5ccccc5)c(/N=N/c5nccs5)c4=O)n3)cc1)C2
• InChI: InChI=1S/C41H30N12O3S5.CH4/c54-36(45-40-43-29-14-13-27(20-32(29)60-40)50-61-33-8-4-18-57-33)30-21-28-22-51(16-5-17-52(28)48-30)37(55)26-11-9-24(10-12-26)31-23-59-41(44-31)53-38(56)35(46-47-39-42-15-19-58-39)34(49-53)25-6-2-1-3-7-25;/h1-4,6-15,18-21,23,49-50H,5,16-17,22H2,(H,43,45,54);1H4/b47-46+
• InChIKey: GPCJQNVQXGXGLZ-VZGVLASBSA-N
• XLogP: 10.75
• TPSA: 180.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.15
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 166555872) is methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is C.O=C(Nc1nc2ccc(NSc3cccs3)cc2s1)c1cc2n(n1)CCCN(C(=O)c1ccc(-c3csc(-n4[nH]c(-c5ccccc5)c(/N=N/c5nccs5)c4=O)n3)cc1)C2.

What is the InChIKey of methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is GPCJQNVQXGXGLZ-VZGVLASBSA-N. The full InChI is InChI=1S/C41H30N12O3S5.CH4/c54-36(45-40-43-29-14-13-27(20-32(29)60-40)50-61-33-8-4-18-57-33)30-21-28-22-51(16-5-17-52(28)48-30)37(55)26-11-9-24(10-12-26)31-23-59-41(44-31)53-38(56)35(46-47-39-42-15-19-58-39)34(49-53)25-6-2-1-3-7-25;/h1-4,6-15,18-21,23,49-50H,5,16-17,22H2,(H,43,45,54);1H4/b47-46+;.

What are the key properties of methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 915.15 g/mol, XLogP of 10.75, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 166555872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).