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

C25H29ClN2O3S — CID 155558950

IUPACtert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCc1cc(C(C)C)ccc1OC(c1ccc(Cl)cc1)c1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C25H29ClN2O3S/c1-15(2)18-9-12-20(16(3)13-18)30-22(17-7-10-19(26)11-8-17)21-14-27-23(32-21)28-24(29)31-25(4,5)6/h7-15,22H,1-6H3,(H,27,28,29)
InChIKeyDIOIJVJMXFCTCO-UHFFFAOYSA-N
MW473.04 g/mol
LogP7.74
Rot. Bonds6

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

tert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 155558950) has the molecular formula C25H29ClN2O3S and a molecular weight of 473.04 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate
PubChem CID155558950
Molecular FormulaC25H29ClN2O3S
Molecular Weight473.04 g/mol
Exact Mass472.16
IUPAC Nametert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate
SMILESCc1cc(C(C)C)ccc1OC(c1ccc(Cl)cc1)c1cnc(NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C25H29ClN2O3S/c1-15(2)18-9-12-20(16(3)13-18)30-22(17-7-10-19(26)11-8-17)21-14-27-23(32-21)28-24(29)31-25(4,5)6/h7-15,22H,1-6H3,(H,27,28,29)
InChIKeyDIOIJVJMXFCTCO-UHFFFAOYSA-N
XLogP7.74
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.04
LogP ≤ 57.74
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-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate (CID 155558950) is tert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate is Cc1cc(C(C)C)ccc1OC(c1ccc(Cl)cc1)c1cnc(NC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is DIOIJVJMXFCTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3S/c1-15(2)18-9-12-20(16(3)13-18)30-22(17-7-10-19(26)11-8-17)21-14-27-23(32-21)28-24(29)31-25(4,5)6/h7-15,22H,1-6H3,(H,27,28,29).
What are the key properties of tert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 473.04 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(4-chlorophenyl)-(2-methyl-4-propan-2-ylphenoxy)methyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 155558950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).