tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate

C21H22N2O3S — CID 87889339

IUPACtert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2ccccc2OCc2ccccc2)s1
InChIInChI=1S/C21H22N2O3S/c1-21(2,3)26-20(24)23-19-22-13-18(27-19)16-11-7-8-12-17(16)25-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,22,23,24)
InChIKeyKDVHVRMRRADTLO-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.74
Rot. Bonds5

About tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 87889339) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate
PubChem CID87889339
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Nametert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2ccccc2OCc2ccccc2)s1
InChIInChI=1S/C21H22N2O3S/c1-21(2,3)26-20(24)23-19-22-13-18(27-19)16-11-7-8-12-17(16)25-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,22,23,24)
InChIKeyKDVHVRMRRADTLO-UHFFFAOYSA-N
XLogP5.74
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate (CID 87889339) is tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(-c2ccccc2OCc2ccccc2)s1.
What is the InChIKey of tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is KDVHVRMRRADTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-21(2,3)26-20(24)23-19-22-13-18(27-19)16-11-7-8-12-17(16)25-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 382.49 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 87889339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).