N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C19H22N4O2S2 — CID 55785434

IUPACN-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)Nc2nc(C)c(SCC#N)s2)C(C)C)cc1
InChIInChI=1S/C19H22N4O2S2/c1-11(2)15(22-16(24)14-7-5-12(3)6-8-14)17(25)23-19-21-13(4)18(27-19)26-10-9-20/h5-8,11,15H,10H2,1-4H3,(H,22,24)(H,21,23,25)
InChIKeyCUPGSIIJEUCHKI-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.77
Rot. Bonds7

About N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 55785434) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID55785434
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC NameN-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)Nc2nc(C)c(SCC#N)s2)C(C)C)cc1
InChIInChI=1S/C19H22N4O2S2/c1-11(2)15(22-16(24)14-7-5-12(3)6-8-14)17(25)23-19-21-13(4)18(27-19)26-10-9-20/h5-8,11,15H,10H2,1-4H3,(H,22,24)(H,21,23,25)
InChIKeyCUPGSIIJEUCHKI-UHFFFAOYSA-N
XLogP3.77
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 47058106
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide
CID 55788445
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 87001779
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 42909198
4-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2679236
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 40620562
4-methyl-N-[3-methyl-1-[(4-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 76879382
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide
CID 51132936
3-amino-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 47058100
5-chloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 47047713
N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55943557
2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 78887150

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 55785434) is N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)Nc2nc(C)c(SCC#N)s2)C(C)C)cc1.
What is the InChIKey of N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is CUPGSIIJEUCHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-11(2)15(22-16(24)14-7-5-12(3)6-8-14)17(25)23-19-21-13(4)18(27-19)26-10-9-20/h5-8,11,15H,10H2,1-4H3,(H,22,24)(H,21,23,25).
What are the key properties of N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 402.55 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 55785434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).