tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate

C22H23ClN2O3S — CID 59786415

IUPACtert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1csc(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIInChI=1S/C22H23ClN2O3S/c1-22(2,3)28-21(26)25-19-14-29-20(24-19)12-16-11-17(23)9-10-18(16)27-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,25,26)
InChIKeyKQXAURVMOGMISQ-UHFFFAOYSA-N
MW430.96 g/mol
LogP6.31
Rot. Bonds6

About tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate

tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate (PubChem CID 59786415) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate
PubChem CID59786415
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Nametert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1csc(Cc2cc(Cl)ccc2OCc2ccccc2)n1
InChIInChI=1S/C22H23ClN2O3S/c1-22(2,3)28-21(26)25-19-14-29-20(24-19)12-16-11-17(23)9-10-18(16)27-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,25,26)
InChIKeyKQXAURVMOGMISQ-UHFFFAOYSA-N
XLogP6.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 59786385
tert-butyl N-[6-[(5-chloro-2-phenylmethoxyphenyl)methyl]-2-pyridinyl]carbamate
CID 24753872
tert-butyl N-[6-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]-2-pyridinyl]carbamate
CID 143574272
N-(benzenesulfonyl)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 59786292
2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-4-carbonitrile
CID 59786319
N-(benzenesulfonyl)-2-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 11978486
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59786378
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
3-[[4-(5-chloro-2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 142249318
5-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-3-carboxylic acid
CID 11646506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate (CID 59786415) is tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1csc(Cc2cc(Cl)ccc2OCc2ccccc2)n1.
What is the InChIKey of tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate?
The InChIKey is KQXAURVMOGMISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-22(2,3)28-21(26)25-19-14-29-20(24-19)12-16-11-17(23)9-10-18(16)27-13-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate?
tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate has a molecular weight of 430.96 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 59786415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).