(2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide

C15H17N3O2 — CID 94195434

IUPAC(2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide
SMILESC/C=C/C=C\C(=O)N[C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H17N3O2/c1-3-4-5-6-14(19)16-10(2)11-7-8-12-13(9-11)18-15(20)17-12/h3-10H,1-2H3,(H,16,19)(H2,17,18,20)/b4-3+,6-5-/t10-/m0/s1
InChIKeyLWGCZAYLTIDMPB-JOWDJYSLSA-N
MW271.32 g/mol
LogP2.17
Rot. Bonds4

About (2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide

(2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide (PubChem CID 94195434) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide
PubChem CID94195434
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide
SMILESC/C=C/C=C\C(=O)N[C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H17N3O2/c1-3-4-5-6-14(19)16-10(2)11-7-8-12-13(9-11)18-15(20)17-12/h3-10H,1-2H3,(H,16,19)(H2,17,18,20)/b4-3+,6-5-/t10-/m0/s1
InChIKeyLWGCZAYLTIDMPB-JOWDJYSLSA-N
XLogP2.17
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propanamide
CID 114327723
(2E,4E)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]hexa-2,4-dienamide
CID 47117260
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
N-[1-(3-sulfamoylphenyl)ethyl]hexa-2,4-dienamide
CID 60668579
(2R)-2-amino-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]pentanamide
CID 103794953
2-(azetidin-3-yl)-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propanamide
CID 116675039
1-amino-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]cyclopentane-1-carboxamide
CID 60867027
2-oxo-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]-1H-pyridine-3-carboxamide
CID 94147869
1-cyclohexyl-3-[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]urea
CID 94799266
3-methyl-2-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethylamino]butanamide
CID 106344304
2-(2,5-dimethylphenyl)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]acetamide
CID 95288291
N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 63047659

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide (CID 94195434) is (2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide is C/C=C/C=C\C(=O)N[C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide?
The InChIKey is LWGCZAYLTIDMPB-JOWDJYSLSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-4-5-6-14(19)16-10(2)11-7-8-12-13(9-11)18-15(20)17-12/h3-10H,1-2H3,(H,16,19)(H2,17,18,20)/b4-3+,6-5-/t10-/m0/s1.
What are the key properties of (2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide?
(2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide has a molecular weight of 271.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]hexa-2,4-dienamide is sourced from PubChem (CID 94195434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).