tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate

C21H28N2O3S — CID 171104855

IUPACtert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate
SMILESCc1ncsc1-c1ccc([C@H](CCCCC=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H28N2O3S/c1-15-19(27-14-22-15)17-11-9-16(10-12-17)18(8-6-5-7-13-24)23-20(25)26-21(2,3)4/h9-14,18H,5-8H2,1-4H3,(H,23,25)/t18-/m0/s1
InChIKeyWJPSPQPMGXWJMI-SFHVURJKSA-N
MW388.53 g/mol
LogP5.44
Rot. Bonds8

About tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate

tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate (PubChem CID 171104855) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate
PubChem CID171104855
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Nametert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate
SMILESCc1ncsc1-c1ccc([C@H](CCCCC=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H28N2O3S/c1-15-19(27-14-22-15)17-11-9-16(10-12-17)18(8-6-5-7-13-24)23-20(25)26-21(2,3)4/h9-14,18H,5-8H2,1-4H3,(H,23,25)/t18-/m0/s1
InChIKeyWJPSPQPMGXWJMI-SFHVURJKSA-N
XLogP5.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
[(3R)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl] methanesulfonate
CID 176629212
[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid
CID 174167362
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-[5-(4-methyl-1,3-thiazol-5-yl)-2-pyridinyl]ethyl]carbamate
CID 168896471
tert-butyl N-[2-[cyclobutyl(methyl)amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-oxoethyl]carbamate
CID 139530923
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]pyrrolidine-2-carboxamide
CID 171104596
[(1R)-2-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid
CID 174157567
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
tert-butyl N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclobutyl]carbamate
CID 175356304
(2S,4R)-1-[3,3-dimethyl-2-(12-oxododecanoylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170429765
2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid
CID 175733218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate (CID 171104855) is tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate is Cc1ncsc1-c1ccc([C@H](CCCCC=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate?
The InChIKey is WJPSPQPMGXWJMI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-15-19(27-14-22-15)17-11-9-16(10-12-17)18(8-6-5-7-13-24)23-20(25)26-21(2,3)4/h9-14,18H,5-8H2,1-4H3,(H,23,25)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate?
tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate has a molecular weight of 388.53 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-6-oxohexyl]carbamate is sourced from PubChem (CID 171104855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).