tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate

C32H31ClN4O3S — CID 168887075

IUPACtert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)c1nc2c(=O)n(CCc3ccccc3)nc(-c3ccc(Cl)cc3)c2s1
InChIInChI=1S/C32H31ClN4O3S/c1-32(2,3)40-31(39)36(20-18-22-10-6-4-7-11-22)30-34-27-28(41-30)26(24-14-16-25(33)17-15-24)35-37(29(27)38)21-19-23-12-8-5-9-13-23/h4-17H,18-21H2,1-3H3
InChIKeyGILLKGDCDMURLU-UHFFFAOYSA-N
MW587.15 g/mol
LogP7.40
Rot. Bonds8

About tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate

tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate (PubChem CID 168887075) has the molecular formula C32H31ClN4O3S and a molecular weight of 587.15 g/mol. Its IUPAC name is tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate
PubChem CID168887075
Molecular FormulaC32H31ClN4O3S
Molecular Weight587.15 g/mol
Exact Mass586.18
IUPAC Nametert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)c1nc2c(=O)n(CCc3ccccc3)nc(-c3ccc(Cl)cc3)c2s1
InChIInChI=1S/C32H31ClN4O3S/c1-32(2,3)40-31(39)36(20-18-22-10-6-4-7-11-22)30-34-27-28(41-30)26(24-14-16-25(33)17-15-24)35-37(29(27)38)21-19-23-12-8-5-9-13-23/h4-17H,18-21H2,1-3H3
InChIKeyGILLKGDCDMURLU-UHFFFAOYSA-N
XLogP7.40
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.15
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate?
The IUPAC name of tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate (CID 168887075) is tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate is CC(C)(C)OC(=O)N(CCc1ccccc1)c1nc2c(=O)n(CCc3ccccc3)nc(-c3ccc(Cl)cc3)c2s1.
What is the InChIKey of tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate?
The InChIKey is GILLKGDCDMURLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O3S/c1-32(2,3)40-31(39)36(20-18-22-10-6-4-7-11-22)30-34-27-28(41-30)26(24-14-16-25(33)17-15-24)35-37(29(27)38)21-19-23-12-8-5-9-13-23/h4-17H,18-21H2,1-3H3.
What are the key properties of tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate?
tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate has a molecular weight of 587.15 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 168887075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).