tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate

C22H29N3O3S — CID 139530923

IUPACtert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate
SMILESCc1ncsc1-c1ccc(C(NC(=O)OC(C)(C)C)C(=O)N(C)C2CCC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-14-19(29-13-23-14)16-11-9-15(10-12-16)18(24-21(27)28-22(2,3)4)20(26)25(5)17-7-6-8-17/h9-13,17-18H,6-8H2,1-5H3,(H,24,27)
InChIKeyAQSGQMJVGSNPTH-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate

tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate (PubChem CID 139530923) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate
PubChem CID139530923
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Nametert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate
SMILESCc1ncsc1-c1ccc(C(NC(=O)OC(C)(C)C)C(=O)N(C)C2CCC2)cc1
InChIInChI=1S/C22H29N3O3S/c1-14-19(29-13-23-14)16-11-9-15(10-12-16)18(24-21(27)28-22(2,3)4)20(26)25(5)17-7-6-8-17/h9-13,17-18H,6-8H2,1-5H3,(H,24,27)
InChIKeyAQSGQMJVGSNPTH-UHFFFAOYSA-N
XLogP4.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-2-(3,3-dimethylbutoxy)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamate
CID 176629165
tert-butyl N-[(1S)-1-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]carbamate
CID 168896471
tert-butyl N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclobutyl]carbamate
CID 175356304
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride
CID 157458713
tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate
CID 171104855
tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181714
[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid
CID 174167362
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181850
tert-butyl N-[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 24688604
(2S,4R)-N-[(1R)-2-(dimethylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 139530817
[(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate
CID 176629212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate (CID 139530923) is tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate is Cc1ncsc1-c1ccc(C(NC(=O)OC(C)(C)C)C(=O)N(C)C2CCC2)cc1.
What is the InChIKey of tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate?
The InChIKey is AQSGQMJVGSNPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-14-19(29-13-23-14)16-11-9-15(10-12-16)18(24-21(27)28-22(2,3)4)20(26)25(5)17-7-6-8-17/h9-13,17-18H,6-8H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate has a molecular weight of 415.56 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 139530923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).