(2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

C27H22N4O4 — CID 155518636

IUPAC(2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESCc1ccc2nc(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)[nH]c2c1
InChIInChI=1S/C27H22N4O4/c1-15-5-10-20-21(13-15)31-23(30-20)11-12-29-27(34)17-8-6-16(7-9-17)14-22-24(32)18-3-2-4-19(26(28)33)25(18)35-22/h2-10,13-14H,11-12H2,1H3,(H2,28,33)(H,29,34)(H,30,31)/b22-14-
InChIKeyYNOAURUBJUTHDB-HMAPJEAMSA-N
MW466.50 g/mol
LogP3.56
Rot. Bonds6

About (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

(2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (PubChem CID 155518636) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
PubChem CID155518636
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name(2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESCc1ccc2nc(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)[nH]c2c1
InChIInChI=1S/C27H22N4O4/c1-15-5-10-20-21(13-15)31-23(30-20)11-12-29-27(34)17-8-6-16(7-9-17)14-22-24(32)18-3-2-4-19(26(28)33)25(18)35-22/h2-10,13-14H,11-12H2,1H3,(H2,28,33)(H,29,34)(H,30,31)/b22-14-
InChIKeyYNOAURUBJUTHDB-HMAPJEAMSA-N
XLogP3.56
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 18277864
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 924710
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 21008897
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-methyl-1-benzofuran-2-carboxamide
CID 60550590
2-[[4-[2-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methyl]-3-hydroxy-1-benzofuran-7-carboxamide
CID 138811013
N-[3-(1H-benzimidazol-2-yl)propyl]-4-methylbenzamide
CID 134032779
4-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]benzamide
CID 110462612
3-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 136767873
(2Z)-3-oxo-2-[[4-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155510989
N-(2-carbamoylphenyl)-2-ethyl-3H-benzimidazole-5-carboxamide
CID 110765583
2-ethyl-N-[2-(2-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 110765535
2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (CID 155518636) is (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is Cc1ccc2nc(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)[nH]c2c1.
What is the InChIKey of (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The InChIKey is YNOAURUBJUTHDB-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-15-5-10-20-21(13-15)31-23(30-20)11-12-29-27(34)17-8-6-16(7-9-17)14-22-24(32)18-3-2-4-19(26(28)33)25(18)35-22/h2-10,13-14H,11-12H2,1H3,(H2,28,33)(H,29,34)(H,30,31)/b22-14-.
What are the key properties of (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
(2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155518636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).