2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide

C22H17ClN4O3S — CID 11525275

IUPAC2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1
InChIInChI=1S/C22H17ClN4O3S/c23-19-8-7-18(31-19)21-25-16-6-1-13(11-17(16)26-21)22(29)24-14-2-4-15(5-3-14)27-9-10-30-12-20(27)28/h1-8,11H,9-10,12H2,(H,24,29)(H,25,26)
InChIKeyRBLUZNGHONXBRY-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.56
Rot. Bonds4

About 2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide

2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 11525275) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide
PubChem CID11525275
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1
InChIInChI=1S/C22H17ClN4O3S/c23-19-8-7-18(31-19)21-25-16-6-1-13(11-17(16)26-21)22(29)24-14-2-4-15(5-3-14)27-9-10-30-12-20(27)28/h1-8,11H,9-10,12H2,(H,24,29)(H,25,26)
InChIKeyRBLUZNGHONXBRY-UHFFFAOYSA-N
XLogP4.56
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide (CID 11525275) is 2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(N2CCOCC2=O)cc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is RBLUZNGHONXBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c23-19-8-7-18(31-19)21-25-16-6-1-13(11-17(16)26-21)22(29)24-14-2-4-15(5-3-14)27-9-10-30-12-20(27)28/h1-8,11H,9-10,12H2,(H,24,29)(H,25,26).
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide?
2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[4-(3-oxomorpholin-4-yl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 11525275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).