N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

C17H22ClN3O2S — CID 153320559

IUPACN-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)C2CCCN2)c(O)c1.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-10(20-17(22)14-4-3-7-18-14)13-6-5-12(8-15(13)21)16-11(2)19-9-23-16;/h5-6,8-10,14,18,21H,3-4,7H2,1-2H3,(H,20,22);1H/t10-,14?;/m0./s1
InChIKeyDFMBKTAYDSNMCF-LTLOVSHISA-N
MW367.90 g/mol
LogP3.18
Rot. Bonds4

About N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 153320559) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID153320559
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC NameN-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)C2CCCN2)c(O)c1.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-10(20-17(22)14-4-3-7-18-14)13-6-5-12(8-15(13)21)16-11(2)19-9-23-16;/h5-6,8-10,14,18,21H,3-4,7H2,1-2H3,(H,20,22);1H/t10-,14?;/m0./s1
InChIKeyDFMBKTAYDSNMCF-LTLOVSHISA-N
XLogP3.18
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 166545609
N-[1-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 153454032
N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;hydrochloride
CID 169040403
N-[2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide
CID 166013202
(2S)-N-[1-(2,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 61180295
(2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 126619720
(2S)-N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81356074
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81355839
(2S,4R)-4-methyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 178004749
(2R)-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-2-carboxamide
CID 103808925
(2S)-N-[1-(2-methoxy-5-methylphenyl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119273007
1-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamic acid
CID 139531198

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride (CID 153320559) is N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2CCCN2)c(O)c1.Cl.
What is the InChIKey of N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is DFMBKTAYDSNMCF-LTLOVSHISA-N. The full InChI is InChI=1S/C17H21N3O2S.ClH/c1-10(20-17(22)14-4-3-7-18-14)13-6-5-12(8-15(13)21)16-11(2)19-9-23-16;/h5-6,8-10,14,18,21H,3-4,7H2,1-2H3,(H,20,22);1H/t10-,14?;/m0./s1.
What are the key properties of N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 153320559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).