(2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C21H26N2O4S — CID 55938910

IUPAC(2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCOc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1OC
InChIInChI=1S/C21H26N2O4S/c1-3-11-27-17-9-8-15(13-18(17)26-2)14-22-20(24)16-6-4-10-23(16)21(25)19-7-5-12-28-19/h5,7-9,12-13,16H,3-4,6,10-11,14H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyWYYZXTQUDLLTSI-INIZCTEOSA-N
MW402.52 g/mol
LogP3.47
Rot. Bonds8

About (2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 55938910) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID55938910
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCOc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1OC
InChIInChI=1S/C21H26N2O4S/c1-3-11-27-17-9-8-15(13-18(17)26-2)14-22-20(24)16-6-4-10-23(16)21(25)19-7-5-12-28-19/h5,7-9,12-13,16H,3-4,6,10-11,14H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyWYYZXTQUDLLTSI-INIZCTEOSA-N
XLogP3.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 37017595
(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 40953123
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 25347508
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
(2S)-N-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24517851
(2S)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 24516955
(2S)-N-(5-cyano-2-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 49182753
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732
(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
(2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47066876
(2S)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 25388475

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 55938910) is (2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CCCOc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1OC.
What is the InChIKey of (2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is WYYZXTQUDLLTSI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-3-11-27-17-9-8-15(13-18(17)26-2)14-22-20(24)16-6-4-10-23(16)21(25)19-7-5-12-28-19/h5,7-9,12-13,16H,3-4,6,10-11,14H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-methoxy-4-propoxyphenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55938910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).