(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide

C25H27FN2O3S — CID 1457709

IUPAC(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1ccsc1
InChIInChI=1S/C25H27FN2O3S/c26-20-10-8-19(9-11-20)24(25(30)27-21-5-2-1-3-6-21)28(16-22-7-4-13-31-22)23(29)15-18-12-14-32-17-18/h4,7-14,17,21,24H,1-3,5-6,15-16H2,(H,27,30)/t24-/m0/s1
InChIKeyWFAOBWOLCINEHK-DEOSSOPVSA-N
MW454.57 g/mol
LogP5.24
Rot. Bonds8

About (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide

(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide (PubChem CID 1457709) has the molecular formula C25H27FN2O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide
PubChem CID1457709
Molecular FormulaC25H27FN2O3S
Molecular Weight454.57 g/mol
Exact Mass454.17
IUPAC Name(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1ccsc1
InChIInChI=1S/C25H27FN2O3S/c26-20-10-8-19(9-11-20)24(25(30)27-21-5-2-1-3-6-21)28(16-22-7-4-13-31-22)23(29)15-18-12-14-32-17-18/h4,7-14,17,21,24H,1-3,5-6,15-16H2,(H,27,30)/t24-/m0/s1
InChIKeyWFAOBWOLCINEHK-DEOSSOPVSA-N
XLogP5.24
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 1457715
(2R)-2-[(2-chlorophenyl)methyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 25313917
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 3191378
(2R)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]acetamide
CID 1432663
2-[2-(4-chlorophenyl)ethyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3215233
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-thiophen-3-ylacetamide
CID 1435929
N-cyclohexyl-2-(4-ethoxyphenyl)-2-[furan-2-ylmethyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3190993
2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3215250
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 1441797
N-[2-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-(furan-2-ylmethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 3211768
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide
CID 1437713
N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide
CID 3191118

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide?
The IUPAC name of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide (CID 1457709) is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide is O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cc1ccsc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide?
The InChIKey is WFAOBWOLCINEHK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27FN2O3S/c26-20-10-8-19(9-11-20)24(25(30)27-21-5-2-1-3-6-21)28(16-22-7-4-13-31-22)23(29)15-18-12-14-32-17-18/h4,7-14,17,21,24H,1-3,5-6,15-16H2,(H,27,30)/t24-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide?
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide has a molecular weight of 454.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide is sourced from PubChem (CID 1457709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).