N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide

C12H11N3O3S3 — CID 142633567

IUPACN-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(S(C)(=O)=O)sc1C(=O)NC(C#N)c1cccs1
InChIInChI=1S/C12H11N3O3S3/c1-7-10(20-12(14-7)21(2,17)18)11(16)15-8(6-13)9-4-3-5-19-9/h3-5,8H,1-2H3,(H,15,16)
InChIKeyJOHAVSURAROUDO-UHFFFAOYSA-N
MW341.44 g/mol
LogP1.91
Rot. Bonds4

About N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide

N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide (PubChem CID 142633567) has the molecular formula C12H11N3O3S3 and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide
PubChem CID142633567
Molecular FormulaC12H11N3O3S3
Molecular Weight341.44 g/mol
Exact Mass341.00
IUPAC NameN-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(S(C)(=O)=O)sc1C(=O)NC(C#N)c1cccs1
InChIInChI=1S/C12H11N3O3S3/c1-7-10(20-12(14-7)21(2,17)18)11(16)15-8(6-13)9-4-3-5-19-9/h3-5,8H,1-2H3,(H,15,16)
InChIKeyJOHAVSURAROUDO-UHFFFAOYSA-N
XLogP1.91
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115284026
N-[cyano(thiophen-2-yl)methyl]-2-fluorobenzamide
CID 13075817
N-[cyano(thiophen-2-yl)methyl]furan-2-carboxamide
CID 13075816
3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 62794621
2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115284684
N-[cyano(thiophen-2-yl)methyl]-2-cyclopentyl-5-methylpyrazole-3-carboxamide
CID 139821332
2-cyano-N-[cyano(thiophen-2-yl)methyl]imidazo[1,2-a]pyridine-8-carboxamide
CID 18983865
2-(4-chlorophenyl)-4-methyl-N-(1-thiophen-2-ylethyl)-1,3-thiazole-5-carboxamide
CID 24515088
N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 97245984
N-[cyano(thiophen-2-yl)methyl]-3-ethylimidazo[1,2-a]pyridine-8-carboxamide
CID 18983827
4-ethyl-N-(1-thiophen-2-ylprop-2-ynyl)-1,3-thiazole-5-carboxamide;propane
CID 142069141
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 93482434

Frequently Asked Questions

What is the IUPAC name of N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide (CID 142633567) is N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide is Cc1nc(S(C)(=O)=O)sc1C(=O)NC(C#N)c1cccs1.
What is the InChIKey of N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide?
The InChIKey is JOHAVSURAROUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S3/c1-7-10(20-12(14-7)21(2,17)18)11(16)15-8(6-13)9-4-3-5-19-9/h3-5,8H,1-2H3,(H,15,16).
What are the key properties of N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide?
N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(thiophen-2-yl)methyl]-4-methyl-2-methylsulfonyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 142633567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).