N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C28H23N9O2S — CID 25070571

IUPACN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6nc[nH]c56)CC4)n3)[nH]c2c1
InChIInChI=1S/C28H23N9O2S/c38-23(16-4-2-1-3-5-16)18-6-7-19-20(12-18)35-28(34-19)36-26(39)21-13-40-27(33-21)17-8-10-37(11-9-17)25-22-24(30-14-29-22)31-15-32-25/h1-7,12-15,17H,8-11H2,(H,29,30,31,32)(H2,34,35,36,39)
InChIKeyKFAZFGGZEIQFKE-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.55
Rot. Bonds6

About N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25070571) has the molecular formula C28H23N9O2S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID25070571
Molecular FormulaC28H23N9O2S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC NameN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6nc[nH]c56)CC4)n3)[nH]c2c1
InChIInChI=1S/C28H23N9O2S/c38-23(16-4-2-1-3-5-16)18-6-7-19-20(12-18)35-28(34-19)36-26(39)21-13-40-27(33-21)17-8-10-37(11-9-17)25-22-24(30-14-29-22)31-15-32-25/h1-7,12-15,17H,8-11H2,(H,29,30,31,32)(H2,34,35,36,39)
InChIKeyKFAZFGGZEIQFKE-UHFFFAOYSA-N
XLogP4.55
TPSA145.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 25070571) is N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6nc[nH]c56)CC4)n3)[nH]c2c1.
What is the InChIKey of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is KFAZFGGZEIQFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N9O2S/c38-23(16-4-2-1-3-5-16)18-6-7-19-20(12-18)35-28(34-19)36-26(39)21-13-40-27(33-21)17-8-10-37(11-9-17)25-22-24(30-14-29-22)31-15-32-25/h1-7,12-15,17H,8-11H2,(H,29,30,31,32)(H2,34,35,36,39).
What are the key properties of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25070571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).