tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C15H21N3O4S2 — CID 22343204

IUPACtert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCSc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)s1
InChIInChI=1S/C15H21N3O4S2/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)10-9(8-16)24-11(17-10)23-7/h1-7H3
InChIKeyKCJUORLXESZUQB-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 22343204) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID22343204
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Nametert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCSc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)s1
InChIInChI=1S/C15H21N3O4S2/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)10-9(8-16)24-11(17-10)23-7/h1-7H3
InChIKeyKCJUORLXESZUQB-UHFFFAOYSA-N
XLogP4.41
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-cyanoimidazole-1-carboxylate
CID 22343189
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
3-(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-2,2-dimethyl-3-oxopropanenitrile
CID 139355688
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyanothiophene-2-carboxylic acid
CID 19100731
tert-butyl N-(5-bromo-4-cyano-1H-pyrazol-3-yl)-N-methylcarbamate
CID 168927877
tert-butyl N-(2-cyanopyrimidin-4-yl)-N-methylcarbamate
CID 23625857
tert-butyl N-(3-bromo-6-chloropyrazin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118248910
tert-butyl N-[6-(2-hydroxyethyl)-3-methoxypyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170329086
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
tert-butyl N-(6-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58402559
tert-butyl N-[3-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]propyl]carbamate
CID 106595892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 22343204) is tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CSc1nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(C#N)s1.
What is the InChIKey of tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is KCJUORLXESZUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-14(2,3)21-12(19)18(13(20)22-15(4,5)6)10-9(8-16)24-11(17-10)23-7/h1-7H3.
What are the key properties of tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-cyano-2-methylsulfanyl-1,3-thiazol-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 22343204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).