N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide

C18H20N4OS3 — CID 51132936

IUPACN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide
SMILESCc1nc(NC(=O)c2ccc(CN3CCSCC3)cc2)sc1SCC#N
InChIInChI=1S/C18H20N4OS3/c1-13-17(25-9-6-19)26-18(20-13)21-16(23)15-4-2-14(3-5-15)12-22-7-10-24-11-8-22/h2-5H,7-12H2,1H3,(H,20,21,23)
InChIKeyKWIDTPUHGVSGSY-UHFFFAOYSA-N
MW404.59 g/mol
LogP3.87
Rot. Bonds6

About N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide (PubChem CID 51132936) has the molecular formula C18H20N4OS3 and a molecular weight of 404.59 g/mol. Its IUPAC name is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide
PubChem CID51132936
Molecular FormulaC18H20N4OS3
Molecular Weight404.59 g/mol
Exact Mass404.08
IUPAC NameN-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide
SMILESCc1nc(NC(=O)c2ccc(CN3CCSCC3)cc2)sc1SCC#N
InChIInChI=1S/C18H20N4OS3/c1-13-17(25-9-6-19)26-18(20-13)21-16(23)15-4-2-14(3-5-15)12-22-7-10-24-11-8-22/h2-5H,7-12H2,1H3,(H,20,21,23)
InChIKeyKWIDTPUHGVSGSY-UHFFFAOYSA-N
XLogP3.87
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide
CID 55788445
5-chloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 47047713
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
N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55785434
1-benzyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112834178
2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 78887150
3-amino-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 47058100
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
CID 60517848
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-1-(3-fluorophenyl)pyrazole-3-carboxamide
CID 47856418
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(1,3-dithiolan-2-yl)benzamide
CID 39025643
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 55787994
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]-4-(dimethylamino)benzamide
CID 39024026

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide?
The IUPAC name of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide (CID 51132936) is N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide.
What is the SMILES notation for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide?
The canonical SMILES for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide is Cc1nc(NC(=O)c2ccc(CN3CCSCC3)cc2)sc1SCC#N.
What is the InChIKey of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide?
The InChIKey is KWIDTPUHGVSGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS3/c1-13-17(25-9-6-19)26-18(20-13)21-16(23)15-4-2-14(3-5-15)12-22-7-10-24-11-8-22/h2-5H,7-12H2,1H3,(H,20,21,23).
What are the key properties of N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide?
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide has a molecular weight of 404.59 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 51132936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).