N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide

C22H17N5OS — CID 44530848

IUPACN-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1
InChIInChI=1S/C22H17N5OS/c1-27-13-23-12-18(27)22(28)24-15-6-4-5-14(11-15)19-9-10-20(29-19)21-25-16-7-2-3-8-17(16)26-21/h2-13H,1H3,(H,24,28)(H,25,26)
InChIKeyZFBTVNPLMKCFJO-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.94
Rot. Bonds4

About N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide

N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide (PubChem CID 44530848) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide
PubChem CID44530848
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC NameN-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1
InChIInChI=1S/C22H17N5OS/c1-27-13-23-12-18(27)22(28)24-15-6-4-5-14(11-15)19-9-10-20(29-19)21-25-16-7-2-3-8-17(16)26-21/h2-13H,1H3,(H,24,28)(H,25,26)
InChIKeyZFBTVNPLMKCFJO-UHFFFAOYSA-N
XLogP4.94
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide (CID 44530848) is N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)Nc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1.
What is the InChIKey of N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide?
The InChIKey is ZFBTVNPLMKCFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-27-13-23-12-18(27)22(28)24-15-6-4-5-14(11-15)19-9-10-20(29-19)21-25-16-7-2-3-8-17(16)26-21/h2-13H,1H3,(H,24,28)(H,25,26).
What are the key properties of N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide?
N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide has a molecular weight of 399.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 44530848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).