(2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide

C26H31N3O2S — CID 1441619

IUPAC(2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
SMILESCc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccn1C
InChIInChI=1S/C26H31N3O2S/c1-19-10-6-7-14-22(19)29(24(30)18-21-13-9-17-32-21)25(23-15-8-16-28(23)2)26(31)27-20-11-4-3-5-12-20/h6-10,13-17,20,25H,3-5,11-12,18H2,1-2H3,(H,27,31)/t25-/m0/s1
InChIKeyZGFFVWFAHGGRKP-VWLOTQADSA-N
MW449.62 g/mol
LogP5.16
Rot. Bonds7

About (2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide

(2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide (PubChem CID 1441619) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
PubChem CID1441619
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name(2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
SMILESCc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccn1C
InChIInChI=1S/C26H31N3O2S/c1-19-10-6-7-14-22(19)29(24(30)18-21-13-9-17-32-21)25(23-15-8-16-28(23)2)26(31)27-20-11-4-3-5-12-20/h6-10,13-17,20,25H,3-5,11-12,18H2,1-2H3,(H,27,31)/t25-/m0/s1
InChIKeyZGFFVWFAHGGRKP-VWLOTQADSA-N
XLogP5.16
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
CID 3191199
2-(2-acetyl-N-(2-thiophen-2-ylacetyl)anilino)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
CID 3191196
N-cyclohexyl-2-(2-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide
CID 3191198
N-cyclohexyl-2-(4-fluoro-N-(2-thiophen-2-ylacetyl)anilino)-2-(1-methylpyrrol-2-yl)acetamide
CID 3191201
(2R)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 1441647
(2S)-N-cyclohexyl-2-(1,3-dimethylpyrazol-4-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 1441646
N-cyclopentyl-2-(2-ethoxyphenyl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202650
N-cyclopentyl-2-(2,6-dimethyl-N-(2-thiophen-2-ylacetyl)anilino)-2-phenylacetamide
CID 3202956
(2S)-N-cyclohexyl-2-(2,3-dimethoxyphenyl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 25309887
N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide
CID 3191214
(2S)-N-cyclohexyl-2-[2-(3-methylphenyl)ethyl-(2-thiophen-2-ylacetyl)amino]-2-(1-methylpyrrol-2-yl)acetamide
CID 25310857
N-cyclopentyl-2-(2-fluorophenyl)-2-(2-fluoro-N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 3202815

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
The IUPAC name of (2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide (CID 1441619) is (2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide is Cc1ccccc1N(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccn1C.
What is the InChIKey of (2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
The InChIKey is ZGFFVWFAHGGRKP-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-19-10-6-7-14-22(19)29(24(30)18-21-13-9-17-32-21)25(23-15-8-16-28(23)2)26(31)27-20-11-4-3-5-12-20/h6-10,13-17,20,25H,3-5,11-12,18H2,1-2H3,(H,27,31)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide?
(2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide has a molecular weight of 449.62 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-(1-methylpyrrol-2-yl)-2-(2-methyl-N-(2-thiophen-2-ylacetyl)anilino)acetamide is sourced from PubChem (CID 1441619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).