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

C22H20ClN3O3S — CID 155525417

IUPACtert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(Oc2cccc(C#N)c2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H20ClN3O3S/c1-22(2,3)29-21(27)26-20-25-13-18(30-20)19(15-7-9-16(23)10-8-15)28-17-6-4-5-14(11-17)12-24/h4-11,13,19H,1-3H3,(H,25,26,27)
InChIKeyZARARZLTPYFFPU-UHFFFAOYSA-N
MW441.94 g/mol
LogP6.18
Rot. Bonds5

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

tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 155525417) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID155525417
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Nametert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(Oc2cccc(C#N)c2)c2ccc(Cl)cc2)s1
InChIInChI=1S/C22H20ClN3O3S/c1-22(2,3)29-21(27)26-20-25-13-18(30-20)19(15-7-9-16(23)10-8-15)28-17-6-4-5-14(11-17)12-24/h4-11,13,19H,1-3H3,(H,25,26,27)
InChIKeyZARARZLTPYFFPU-UHFFFAOYSA-N
XLogP6.18
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate (CID 155525417) is tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(Oc2cccc(C#N)c2)c2ccc(Cl)cc2)s1.
What is the InChIKey of tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is ZARARZLTPYFFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-22(2,3)29-21(27)26-20-25-13-18(30-20)19(15-7-9-16(23)10-8-15)28-17-6-4-5-14(11-17)12-24/h4-11,13,19H,1-3H3,(H,25,26,27).
What are the key properties of tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 441.94 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(4-chlorophenyl)-(3-cyanophenoxy)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 155525417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).