tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate

C17H19N3O3S — CID 134301612

IUPACtert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(C#N)c(-c2ccc(CO)cc2)s1
InChIInChI=1S/C17H19N3O3S/c1-17(2,3)23-16(22)19-9-14-20-13(8-18)15(24-14)12-6-4-11(10-21)5-7-12/h4-7,21H,9-10H2,1-3H3,(H,19,22)
InChIKeySSUUENVLGJAALM-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.20
Rot. Bonds4

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

tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate (PubChem CID 134301612) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate
PubChem CID134301612
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Nametert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nc(C#N)c(-c2ccc(CO)cc2)s1
InChIInChI=1S/C17H19N3O3S/c1-17(2,3)23-16(22)19-9-14-20-13(8-18)15(24-14)12-6-4-11(10-21)5-7-12/h4-7,21H,9-10H2,1-3H3,(H,19,22)
InChIKeySSUUENVLGJAALM-UHFFFAOYSA-N
XLogP3.20
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl N-[[2-[4-(hydroxymethyl)phenyl]imidazo[1,2-a]pyrimidin-7-yl]methyl]carbamate
CID 122483314
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
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tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
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tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
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tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
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tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
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tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 110006016
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
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tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate (CID 134301612) is tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nc(C#N)c(-c2ccc(CO)cc2)s1.
What is the InChIKey of tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate?
The InChIKey is SSUUENVLGJAALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-17(2,3)23-16(22)19-9-14-20-13(8-18)15(24-14)12-6-4-11(10-21)5-7-12/h4-7,21H,9-10H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate?
tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate has a molecular weight of 345.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-cyano-5-[4-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 134301612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).