tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate

C12H18N2O3S — CID 165465018

IUPACtert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate
SMILESCc1nc(C(=O)CCNC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C12H18N2O3S/c1-8-14-9(7-18-8)10(15)5-6-13-11(16)17-12(2,3)4/h7H,5-6H2,1-4H3,(H,13,16)
InChIKeyZYPCYVXFURQMJV-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate

tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate (PubChem CID 165465018) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate
PubChem CID165465018
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nametert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate
SMILESCc1nc(C(=O)CCNC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C12H18N2O3S/c1-8-14-9(7-18-8)10(15)5-6-13-11(16)17-12(2,3)4/h7H,5-6H2,1-4H3,(H,13,16)
InChIKeyZYPCYVXFURQMJV-UHFFFAOYSA-N
XLogP2.55
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[(2-bromo-1,3-thiazole-4-carbonyl)amino]propyl]carbamate
CID 167230577
tert-butyl N-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)-2-oxoethyl]carbamate
CID 165465370
tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 97184367
tert-butyl N-[4-[(4-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 47116057
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
tert-butyl N-[3-(4-chlorothiophen-3-yl)-3-oxopropyl]carbamate
CID 165465774
methyl 3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropanoate
CID 82658265
(2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 135193920
2-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 138455984
tert-butyl N-[2-[(4-chloro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 114518206
tert-butyl N-[(1R)-2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 125181056
N-(2-bromoethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 65198942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate (CID 165465018) is tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate is Cc1nc(C(=O)CCNC(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate?
The InChIKey is ZYPCYVXFURQMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-14-9(7-18-8)10(15)5-6-13-11(16)17-12(2,3)4/h7H,5-6H2,1-4H3,(H,13,16).
What are the key properties of tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate?
tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate has a molecular weight of 270.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate is sourced from PubChem (CID 165465018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).