3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide

C28H25N5O2 — CID 140531661

IUPAC3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide
SMILESCCc1c(C(N)=O)ccc(C#N)c1[C@H](Cc1ccccc1)c1ncc(-c2ccc(C(N)=O)cc2)[nH]1
InChIInChI=1S/C28H25N5O2/c1-2-21-22(27(31)35)13-12-20(15-29)25(21)23(14-17-6-4-3-5-7-17)28-32-16-24(33-28)18-8-10-19(11-9-18)26(30)34/h3-13,16,23H,2,14H2,1H3,(H2,30,34)(H2,31,35)(H,32,33)/t23-/m0/s1
InChIKeyXNOYVJDFIQOBCO-QHCPKHFHSA-N
MW463.54 g/mol
LogP4.08
Rot. Bonds8

About 3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide

3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide (PubChem CID 140531661) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide.

Molecular Properties

Compound Name3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide
PubChem CID140531661
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide
SMILESCCc1c(C(N)=O)ccc(C#N)c1[C@H](Cc1ccccc1)c1ncc(-c2ccc(C(N)=O)cc2)[nH]1
InChIInChI=1S/C28H25N5O2/c1-2-21-22(27(31)35)13-12-20(15-29)25(21)23(14-17-6-4-3-5-7-17)28-32-16-24(33-28)18-8-10-19(11-9-18)26(30)34/h3-13,16,23H,2,14H2,1H3,(H2,30,34)(H2,31,35)(H,32,33)/t23-/m0/s1
InChIKeyXNOYVJDFIQOBCO-QHCPKHFHSA-N
XLogP4.08
TPSA138.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-1H-imidazol-5-yl]benzamide
CID 77106448
3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide
CID 77161377
4-[2-[1-[(1-aminoisoquinolin-6-yl)amino]-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]benzamide
CID 11518547
ethyl 2-[5-(6-amino-3-pyridinyl)-1H-imidazol-2-yl]-3-phenylpropanoate
CID 118471942
N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]benzamide
CID 25216176
2-amino-2-[5-(4-ethylphenyl)-1H-imidazol-2-yl]acetic acid
CID 116881459
4-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]benzamide
CID 35040288
[4-[2-[1-(6-cyano-5-cyclopropyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-phenylethyl]-1H-imidazol-5-yl]phenyl]carbamic acid
CID 118309589
4-carbamimidoyl-N-[2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzamide
CID 66675175
2-[2-[(3-ethylphenyl)-[4-(N'-hydroxycarbamimidoyl)anilino]methyl]-1H-imidazol-5-yl]benzamide;2,2,2-trifluoroacetic acid
CID 161402931
3-amino-3-[5-(4-ethylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 116881794
2-(5-phenyl-1H-imidazol-2-yl)butanenitrile
CID 116883109

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide?
The IUPAC name of 3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide (CID 140531661) is 3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide.
What is the SMILES notation for 3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide?
The canonical SMILES for 3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide is CCc1c(C(N)=O)ccc(C#N)c1[C@H](Cc1ccccc1)c1ncc(-c2ccc(C(N)=O)cc2)[nH]1.
What is the InChIKey of 3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide?
The InChIKey is XNOYVJDFIQOBCO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-2-21-22(27(31)35)13-12-20(15-29)25(21)23(14-17-6-4-3-5-7-17)28-32-16-24(33-28)18-8-10-19(11-9-18)26(30)34/h3-13,16,23H,2,14H2,1H3,(H2,30,34)(H2,31,35)(H,32,33)/t23-/m0/s1.
What are the key properties of 3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide?
3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide has a molecular weight of 463.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide is sourced from PubChem (CID 140531661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).