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

C14H20N4O3S2 — CID 47058106

IUPACethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)Nc1nc(C)c(SCC#N)s1)C(C)C
InChIInChI=1S/C14H20N4O3S2/c1-5-21-14(20)17-10(8(2)3)11(19)18-13-16-9(4)12(23-13)22-7-6-15/h8,10H,5,7H2,1-4H3,(H,17,20)(H,16,18,19)
InChIKeyOTHFHIMVKIRZRH-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.78
Rot. Bonds7

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

ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 47058106) has the molecular formula C14H20N4O3S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID47058106
Molecular FormulaC14H20N4O3S2
Molecular Weight356.47 g/mol
Exact Mass356.10
IUPAC Nameethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)Nc1nc(C)c(SCC#N)s1)C(C)C
InChIInChI=1S/C14H20N4O3S2/c1-5-21-14(20)17-10(8(2)3)11(19)18-13-16-9(4)12(23-13)22-7-6-15/h8,10H,5,7H2,1-4H3,(H,17,20)(H,16,18,19)
InChIKeyOTHFHIMVKIRZRH-UHFFFAOYSA-N
XLogP2.78
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55785434
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 87001779
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide
CID 55788445
2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 78887150
ethyl N-[3-methyl-1-[[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 56555834
2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55787970
(2S)-2-ethoxy-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)propanamide
CID 95281174
(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 55785367
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
CID 60517848
ethyl N-[(2S)-3-methyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029166
ethyl N-[(2R)-3-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 97029169
(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 55784983

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 47058106) is ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)NC(C(=O)Nc1nc(C)c(SCC#N)s1)C(C)C.
What is the InChIKey of ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OTHFHIMVKIRZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S2/c1-5-21-14(20)17-10(8(2)3)11(19)18-13-16-9(4)12(23-13)22-7-6-15/h8,10H,5,7H2,1-4H3,(H,17,20)(H,16,18,19).
What are the key properties of ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 356.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 47058106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).