2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C17H19N3O2S2 — CID 118770644

IUPAC2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cs1
InChIInChI=1S/C17H19N3O2S2/c1-23-17-19-14(11-24-17)15(21)18-10-12-4-6-13(7-5-12)16(22)20-8-2-3-9-20/h4-7,11H,2-3,8-10H2,1H3,(H,18,21)
InChIKeyRPKRTVPLESBCFE-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.03
Rot. Bonds5

About 2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 118770644) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID118770644
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cs1
InChIInChI=1S/C17H19N3O2S2/c1-23-17-19-14(11-24-17)15(21)18-10-12-4-6-13(7-5-12)16(22)20-8-2-3-9-20/h4-7,11H,2-3,8-10H2,1H3,(H,18,21)
InChIKeyRPKRTVPLESBCFE-UHFFFAOYSA-N
XLogP3.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(pyrrolidine-1-carbonyl)-1,3-thiazole-4-carboxamide
CID 53158382
N-[(4-methoxyphenyl)methyl]-4-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109081049
5-methyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 43043492
2,4-dimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1,3-oxazole-5-carboxamide
CID 118789869
N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]furan-3-carboxamide
CID 18153751
[4-(piperidine-1-carbonyl)phenyl]methylurea
CID 51073375
1-amino-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119694800
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 43043523
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
CID 155938715
N-[(3-chlorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-1,3-thiazole-4-carboxamide
CID 53158387
2,4-diphenyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 32627812
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 118770644) is 2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is CSc1nc(C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cs1.
What is the InChIKey of 2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is RPKRTVPLESBCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-23-17-19-14(11-24-17)15(21)18-10-12-4-6-13(7-5-12)16(22)20-8-2-3-9-20/h4-7,11H,2-3,8-10H2,1H3,(H,18,21).
What are the key properties of 2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118770644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).