N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide

C26H25FN4O2S — CID 55966793

IUPACN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
SMILESCn1ccnc1C(NC(=O)c1cccc(NC(=O)CCCc2cccs2)c1)c1ccc(F)cc1
InChIInChI=1S/C26H25FN4O2S/c1-31-15-14-28-25(31)24(18-10-12-20(27)13-11-18)30-26(33)19-5-2-6-21(17-19)29-23(32)9-3-7-22-8-4-16-34-22/h2,4-6,8,10-17,24H,3,7,9H2,1H3,(H,29,32)(H,30,33)
InChIKeyOFQAQJWWXJKTOX-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.10
Rot. Bonds9

About N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide

N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide (PubChem CID 55966793) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
PubChem CID55966793
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC NameN-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
SMILESCn1ccnc1C(NC(=O)c1cccc(NC(=O)CCCc2cccs2)c1)c1ccc(F)cc1
InChIInChI=1S/C26H25FN4O2S/c1-31-15-14-28-25(31)24(18-10-12-20(27)13-11-18)30-26(33)19-5-2-6-21(17-19)29-23(32)9-3-7-22-8-4-16-34-22/h2,4-6,8,10-17,24H,3,7,9H2,1H3,(H,29,32)(H,30,33)
InChIKeyOFQAQJWWXJKTOX-UHFFFAOYSA-N
XLogP5.10
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[3-(4-thiophen-2-ylbutanoylamino)benzoyl]amino]propanoic acid
CID 119238490
N-(1-pyrimidin-2-ylpiperidin-4-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 55961440
N-(4-methyl-2-pyridinyl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723788
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dimethylbenzamide
CID 25367440
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 25388837
4-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzene-1,4-dicarboxamide
CID 51272974
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 46642025
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 56577546
3,5-dichloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46512997
N-(1H-pyrazol-4-yl)-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 52723262
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 25350304
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-iodobenzamide
CID 46685190

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The IUPAC name of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide (CID 55966793) is N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The canonical SMILES for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide is Cn1ccnc1C(NC(=O)c1cccc(NC(=O)CCCc2cccs2)c1)c1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
The InChIKey is OFQAQJWWXJKTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-31-15-14-28-25(31)24(18-10-12-20(27)13-11-18)30-26(33)19-5-2-6-21(17-19)29-23(32)9-3-7-22-8-4-16-34-22/h2,4-6,8,10-17,24H,3,7,9H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide?
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide has a molecular weight of 476.58 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide is sourced from PubChem (CID 55966793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).