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

C17H23N3O2S — CID 107244277

IUPACtert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CNCc2nccs2)cc1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)22-16(21)20-11-14-6-4-13(5-7-14)10-18-12-15-19-8-9-23-15/h4-9,18H,10-12H2,1-3H3,(H,20,21)
InChIKeyXTKLUTNZSPMCHC-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.46
Rot. Bonds6

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

tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate (PubChem CID 107244277) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate
PubChem CID107244277
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Nametert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CNCc2nccs2)cc1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)22-16(21)20-11-14-6-4-13(5-7-14)10-18-12-15-19-8-9-23-15/h4-9,18H,10-12H2,1-3H3,(H,20,21)
InChIKeyXTKLUTNZSPMCHC-UHFFFAOYSA-N
XLogP3.46
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[4-[(1,3-thiazol-5-ylmethylamino)methyl]phenyl]methyl]carbamate
CID 107244246
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[3-[(1,3-thiazol-2-ylmethylamino)methyl]pentan-3-yl]carbamate
CID 103714773
tert-butyl N-[5-[[3-(1,3-thiazol-2-yl)propylamino]methyl]-2-pyridinyl]carbamate
CID 154806225
tert-butyl N-[[4-[(2-ethoxyethylamino)methyl]phenyl]methyl]carbamate
CID 143202067
tert-butyl N-[1-(1,3-thiazol-2-ylmethylamino)butan-2-yl]carbamate
CID 107250464
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
CID 107244304
tert-butyl N-[[4-[(1,3-oxazol-5-ylmethylamino)methyl]phenyl]methyl]carbamate
CID 107244234
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl N-[[4-[[(6-aminothieno[3,2-b]pyridin-7-yl)amino]methyl]phenyl]methyl]carbamate
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tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate (CID 107244277) is tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CNCc2nccs2)cc1.
What is the InChIKey of tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate?
The InChIKey is XTKLUTNZSPMCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-17(2,3)22-16(21)20-11-14-6-4-13(5-7-14)10-18-12-15-19-8-9-23-15/h4-9,18H,10-12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate has a molecular weight of 333.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(1,3-thiazol-2-ylmethylamino)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 107244277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).