2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide

C30H25ClN4O3S — CID 10099257

IUPAC2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide
SMILESO=C(Nc1ccc(N2CCOCC2=O)cc1)C(Cc1ccccc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1
InChIInChI=1S/C30H25ClN4O3S/c31-27-13-12-26(39-27)29-33-24-11-6-20(17-25(24)34-29)23(16-19-4-2-1-3-5-19)30(37)32-21-7-9-22(10-8-21)35-14-15-38-18-28(35)36/h1-13,17,23H,14-16,18H2,(H,32,37)(H,33,34)
InChIKeyTWIGIXZMJGFYBB-UHFFFAOYSA-N
MW557.08 g/mol
LogP6.27
Rot. Bonds7

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

2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide (PubChem CID 10099257) has the molecular formula C30H25ClN4O3S and a molecular weight of 557.08 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide
PubChem CID10099257
Molecular FormulaC30H25ClN4O3S
Molecular Weight557.08 g/mol
Exact Mass556.13
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide
SMILESO=C(Nc1ccc(N2CCOCC2=O)cc1)C(Cc1ccccc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1
InChIInChI=1S/C30H25ClN4O3S/c31-27-13-12-26(39-27)29-33-24-11-6-20(17-25(24)34-29)23(16-19-4-2-1-3-5-19)30(37)32-21-7-9-22(10-8-21)35-14-15-38-18-28(35)36/h1-13,17,23H,14-16,18H2,(H,32,37)(H,33,34)
InChIKeyTWIGIXZMJGFYBB-UHFFFAOYSA-N
XLogP6.27
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.08
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide (CID 10099257) is 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide is O=C(Nc1ccc(N2CCOCC2=O)cc1)C(Cc1ccccc1)c1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide?
The InChIKey is TWIGIXZMJGFYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O3S/c31-27-13-12-26(39-27)29-33-24-11-6-20(17-25(24)34-29)23(16-19-4-2-1-3-5-19)30(37)32-21-7-9-22(10-8-21)35-14-15-38-18-28(35)36/h1-13,17,23H,14-16,18H2,(H,32,37)(H,33,34).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide?
2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide has a molecular weight of 557.08 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-3H-benzimidazol-5-yl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 10099257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).