4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C17H22ClN3O2S — CID 175824703

IUPAC4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCSc1cc[nH]c1-c1ccc(CNC(=O)C2CC(O)CN2)cc1.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-23-15-6-7-18-16(15)12-4-2-11(3-5-12)9-20-17(22)14-8-13(21)10-19-14;/h2-7,13-14,18-19,21H,8-10H2,1H3,(H,20,22);1H
InChIKeyQMLMAWHFEJCLFW-UHFFFAOYSA-N
MW367.90 g/mol
LogP2.16
Rot. Bonds5

About 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 175824703) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID175824703
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCSc1cc[nH]c1-c1ccc(CNC(=O)C2CC(O)CN2)cc1.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-23-15-6-7-18-16(15)12-4-2-11(3-5-12)9-20-17(22)14-8-13(21)10-19-14;/h2-7,13-14,18-19,21H,8-10H2,1H3,(H,20,22);1H
InChIKeyQMLMAWHFEJCLFW-UHFFFAOYSA-N
XLogP2.16
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

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CID 121231100
(2S,4R)-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 15482052
4-hydroxy-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
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(2R,4S)-4-hydroxy-N-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138978
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532
4-hydroxy-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 61240025
(2R,4R)-N-[(4-fluoro-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124587754
(2S,4R)-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 170699848
(2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125150529
4-hydroxy-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119691567
(2R,4S)-4-hydroxy-N-[(3-methoxy-4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124688746

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 175824703) is 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is CSc1cc[nH]c1-c1ccc(CNC(=O)C2CC(O)CN2)cc1.Cl.
What is the InChIKey of 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is QMLMAWHFEJCLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.ClH/c1-23-15-6-7-18-16(15)12-4-2-11(3-5-12)9-20-17(22)14-8-13(21)10-19-14;/h2-7,13-14,18-19,21H,8-10H2,1H3,(H,20,22);1H.
What are the key properties of 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[[4-(3-methylsulfanyl-1H-pyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 175824703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).