2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide

C25H19N5O2S — CID 44530702

IUPAC2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1ncc(C(=O)Nc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)s1
InChIInChI=1S/C25H19N5O2S/c1-15(31)27-25-26-14-22(33-25)24(32)28-19-9-5-7-17(13-19)16-6-4-8-18(12-16)23-29-20-10-2-3-11-21(20)30-23/h2-14H,1H3,(H,28,32)(H,29,30)(H,26,27,31)
InChIKeyVTDYYLGCIPXFES-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.56
Rot. Bonds5

About 2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide

2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 44530702) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide
PubChem CID44530702
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC Name2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1ncc(C(=O)Nc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)s1
InChIInChI=1S/C25H19N5O2S/c1-15(31)27-25-26-14-22(33-25)24(32)28-19-9-5-7-17(13-19)16-6-4-8-18(12-16)23-29-20-10-2-3-11-21(20)30-23/h2-14H,1H3,(H,28,32)(H,29,30)(H,26,27,31)
InChIKeyVTDYYLGCIPXFES-UHFFFAOYSA-N
XLogP5.56
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide (CID 44530702) is 2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide is CC(=O)Nc1ncc(C(=O)Nc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)s1.
What is the InChIKey of 2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is VTDYYLGCIPXFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c1-15(31)27-25-26-14-22(33-25)24(32)28-19-9-5-7-17(13-19)16-6-4-8-18(12-16)23-29-20-10-2-3-11-21(20)30-23/h2-14H,1H3,(H,28,32)(H,29,30)(H,26,27,31).
What are the key properties of 2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide?
2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 44530702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).