2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

C15H18N4OS3 — CID 55787970

IUPAC2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2nc(C)c(SCC#N)s2)s1
InChIInChI=1S/C15H18N4OS3/c1-4-5-6-11-17-9(2)12(22-11)13(20)19-15-18-10(3)14(23-15)21-8-7-16/h4-6,8H2,1-3H3,(H,18,19,20)
InChIKeyBPKSOIPDYCJBCP-UHFFFAOYSA-N
MW366.54 g/mol
LogP4.43
Rot. Bonds7

About 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55787970) has the molecular formula C15H18N4OS3 and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55787970
Molecular FormulaC15H18N4OS3
Molecular Weight366.54 g/mol
Exact Mass366.06
IUPAC Name2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2nc(C)c(SCC#N)s2)s1
InChIInChI=1S/C15H18N4OS3/c1-4-5-6-11-17-9(2)12(22-11)13(20)19-15-18-10(3)14(23-15)21-8-7-16/h4-6,8H2,1-3H3,(H,18,19,20)
InChIKeyBPKSOIPDYCJBCP-UHFFFAOYSA-N
XLogP4.43
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
CID 60517848
3-amino-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 47058100
2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 78887150
2-butyl-4-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,3-thiazole-5-carboxamide
CID 55881436
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide
CID 55788445
2-butyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55684953
ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 47058106
2-butyl-N-[4-(methanesulfonamido)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47031545
2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55688150
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide
CID 51132936
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55788254
5-chloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 47047713

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 55787970) is 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide is CCCCc1nc(C)c(C(=O)Nc2nc(C)c(SCC#N)s2)s1.
What is the InChIKey of 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is BPKSOIPDYCJBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS3/c1-4-5-6-11-17-9(2)12(22-11)13(20)19-15-18-10(3)14(23-15)21-8-7-16/h4-6,8H2,1-3H3,(H,18,19,20).
What are the key properties of 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide?
2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 366.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55787970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).