(2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide

C28H31FN2O3S — CID 25309613

IUPAC(2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
SMILESCOc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F
InChIInChI=1S/C28H31FN2O3S/c1-34-25-16-8-5-10-20(25)19-31(26(32)18-22-13-9-17-35-22)27(23-14-6-7-15-24(23)29)28(33)30-21-11-3-2-4-12-21/h5-10,13-17,21,27H,2-4,11-12,18-19H2,1H3,(H,30,33)/t27-/m0/s1
InChIKeyONCXNEDIVXPRJQ-MHZLTWQESA-N
MW494.63 g/mol
LogP5.66
Rot. Bonds9

About (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide

(2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide (PubChem CID 25309613) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
PubChem CID25309613
Molecular FormulaC28H31FN2O3S
Molecular Weight494.63 g/mol
Exact Mass494.20
IUPAC Name(2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
SMILESCOc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F
InChIInChI=1S/C28H31FN2O3S/c1-34-25-16-8-5-10-20(25)19-31(26(32)18-22-13-9-17-35-22)27(23-14-6-7-15-24(23)29)28(33)30-21-11-3-2-4-12-21/h5-10,13-17,21,27H,2-4,11-12,18-19H2,1H3,(H,30,33)/t27-/m0/s1
InChIKeyONCXNEDIVXPRJQ-MHZLTWQESA-N
XLogP5.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide with MolForge

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Related Compounds

N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 3202397
N-cyclohexyl-2-(4-methoxyphenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3184904
N-cyclopentyl-2-(2-fluorophenyl)-2-[(4-fluorophenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202805
N-cyclopentyl-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-pyridin-4-ylacetamide
CID 3202578
methyl 4-[2-(cyclohexylamino)-1-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate
CID 3191164
N-cyclopentyl-2-(3,4-dimethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(2-fluorophenyl)acetamide
CID 3202820
2-[1,3-benzodioxol-5-ylmethyl-(2-thiophen-2-ylacetyl)amino]-N-cyclopentyl-2-(2-fluorophenyl)acetamide
CID 3202758
(2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 98097835
methyl 4-[[(1R)-2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-(2-thiophen-2-ylacetyl)amino]benzoate
CID 25309584
N-cyclopentyl-2-(2-fluorophenyl)-2-(2-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202815
N-cyclopentyl-2-(2-fluorophenyl)-2-(4-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202828
(2R)-N-cyclohexyl-2-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 1167840

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide?
The IUPAC name of (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide (CID 25309613) is (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide is COc1ccccc1CN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F.
What is the InChIKey of (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide?
The InChIKey is ONCXNEDIVXPRJQ-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-34-25-16-8-5-10-20(25)19-31(26(32)18-22-13-9-17-35-22)27(23-14-6-7-15-24(23)29)28(33)30-21-11-3-2-4-12-21/h5-10,13-17,21,27H,2-4,11-12,18-19H2,1H3,(H,30,33)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide?
(2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide has a molecular weight of 494.63 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-(2-fluorophenyl)-2-[(2-methoxyphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide is sourced from PubChem (CID 25309613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).