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

C27H29FN2O2S — CID 1457715

IUPAC(2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1ccsc1
InChIInChI=1S/C27H29FN2O2S/c28-23-13-11-22(12-14-23)26(27(32)29-24-9-5-2-6-10-24)30(18-20-7-3-1-4-8-20)25(31)17-21-15-16-33-19-21/h1,3-4,7-8,11-16,19,24,26H,2,5-6,9-10,17-18H2,(H,29,32)/t26-/m0/s1
InChIKeyWCCKGZITUYYNHD-SANMLTNESA-N
MW464.61 g/mol
LogP5.65
Rot. Bonds8

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

(2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (PubChem CID 1457715) has the molecular formula C27H29FN2O2S and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
PubChem CID1457715
Molecular FormulaC27H29FN2O2S
Molecular Weight464.61 g/mol
Exact Mass464.19
IUPAC Name(2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1ccsc1
InChIInChI=1S/C27H29FN2O2S/c28-23-13-11-22(12-14-23)26(27(32)29-24-9-5-2-6-10-24)30(18-20-7-3-1-4-8-20)25(31)17-21-15-16-33-19-21/h1,3-4,7-8,11-16,19,24,26H,2,5-6,9-10,17-18H2,(H,29,32)/t26-/m0/s1
InChIKeyWCCKGZITUYYNHD-SANMLTNESA-N
XLogP5.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 25313917
(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[furan-2-ylmethyl-(2-thiophen-3-ylacetyl)amino]acetamide
CID 1457709
2-[benzyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688312
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
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100562670
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
2-[1,3-benzodioxol-5-yl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 3215250
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide
CID 1437713
N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-(4-methylphenyl)acetamide
CID 3202892
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)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (CID 1457715) is (2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cc1ccsc1.
What is the InChIKey of (2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
The InChIKey is WCCKGZITUYYNHD-SANMLTNESA-N. The full InChI is InChI=1S/C27H29FN2O2S/c28-23-13-11-22(12-14-23)26(27(32)29-24-9-5-2-6-10-24)30(18-20-7-3-1-4-8-20)25(31)17-21-15-16-33-19-21/h1,3-4,7-8,11-16,19,24,26H,2,5-6,9-10,17-18H2,(H,29,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?
(2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide has a molecular weight of 464.61 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(2-thiophen-3-ylacetyl)amino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 1457715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).