(2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide

C23H24N4O2S — CID 25157970

IUPAC(2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C23H24N4O2S/c24-18-10-9-17(21-4-2-12-30-21)13-20(18)27-22(28)16-7-5-15(6-8-16)14-26-23(29)19-3-1-11-25-19/h2,4-10,12-13,19,25H,1,3,11,14,24H2,(H,26,29)(H,27,28)/t19-/m0/s1
InChIKeyPEBVIFGQEKFTBE-IBGZPJMESA-N
MW420.54 g/mol
LogP3.62
Rot. Bonds6

About (2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 25157970) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID25157970
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C23H24N4O2S/c24-18-10-9-17(21-4-2-12-30-21)13-20(18)27-22(28)16-7-5-15(6-8-16)14-26-23(29)19-3-1-11-25-19/h2,4-10,12-13,19,25H,1,3,11,14,24H2,(H,26,29)(H,27,28)/t19-/m0/s1
InChIKeyPEBVIFGQEKFTBE-IBGZPJMESA-N
XLogP3.62
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-thiophen-2-ylphenyl)-4-(3-cyclopropyl-3-oxopropyl)benzamide
CID 59627263
2-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]-N,N'-dibenzylpropanediamide
CID 67279472
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzamide
CID 69101017
(2R)-N-[[4-[[4-[(2-aminophenyl)carbamoyl]phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 169450142
N-(2-amino-5-thiophen-2-ylphenyl)-4-[3-[(5R)-3,3-dimethyl-1,3-azasilolidin-5-yl]-3-oxopropyl]benzamide
CID 58283991
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 69101574
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(methylsulfonimidoyl)methyl]benzamide
CID 168792590
4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(4-hydroxy-1-methyl-1,4-azaphosphinan-4-ium-4-yl)methyl]benzamide
CID 67317506
[1-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]cyclopropyl]-methylphosphinic acid
CID 67316902
N-(2-amino-5-thiophen-2-ylphenyl)-4-methylsulfanylbenzamide
CID 168913825
4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(2-amino-5-thiophen-2-ylphenyl)benzamide
CID 69100695

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 25157970) is (2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PEBVIFGQEKFTBE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N4O2S/c24-18-10-9-17(21-4-2-12-30-21)13-20(18)27-22(28)16-7-5-15(6-8-16)14-26-23(29)19-3-1-11-25-19/h2,4-10,12-13,19,25H,1,3,11,14,24H2,(H,26,29)(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25157970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).