2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

C12H15N3OS3 — CID 118787881

IUPAC2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCCc1nc(CNC(=O)c2csc(SC)n2)cs1
InChIInChI=1S/C12H15N3OS3/c1-3-4-10-14-8(6-18-10)5-13-11(16)9-7-19-12(15-9)17-2/h6-7H,3-5H2,1-2H3,(H,13,16)
InChIKeyXPDNWECQLBVJIH-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.20
Rot. Bonds6

About 2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide

2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 118787881) has the molecular formula C12H15N3OS3 and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID118787881
Molecular FormulaC12H15N3OS3
Molecular Weight313.47 g/mol
Exact Mass313.04
IUPAC Name2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCCCc1nc(CNC(=O)c2csc(SC)n2)cs1
InChIInChI=1S/C12H15N3OS3/c1-3-4-10-14-8(6-18-10)5-13-11(16)9-7-19-12(15-9)17-2/h6-7H,3-5H2,1-2H3,(H,13,16)
InChIKeyXPDNWECQLBVJIH-UHFFFAOYSA-N
XLogP3.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide
CID 138810516
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 50970588
N-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
CID 50960264
N-methoxy-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 89470086
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
CID 72882189
(2-propyl-1,3-thiazol-4-yl)methanamine;hydrochloride
CID 50944167
2-(2-propyl-1,3-thiazol-4-yl)acetamide
CID 89272133
N-[(2-propyl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 60726594
2-amino-3-(2-propyl-1,3-thiazol-4-yl)propanoic acid
CID 116890720
2-(dimethylamino)-4-methyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
CID 72936455
N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 118770027
2-amino-N-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 122567185

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide (CID 118787881) is 2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide is CCCc1nc(CNC(=O)c2csc(SC)n2)cs1.
What is the InChIKey of 2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XPDNWECQLBVJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS3/c1-3-4-10-14-8(6-18-10)5-13-11(16)9-7-19-12(15-9)17-2/h6-7H,3-5H2,1-2H3,(H,13,16).
What are the key properties of 2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide?
2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 313.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118787881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).