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

C24H23ClN4O3S — CID 168886968

IUPACtert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(=O)n(CCc3ccccc3)nc(-c3ccc(Cl)cc3)c2s1
InChIInChI=1S/C24H23ClN4O3S/c1-24(2,3)32-23(31)27-22-26-19-20(33-22)18(16-9-11-17(25)12-10-16)28-29(21(19)30)14-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,26,27,31)
InChIKeySFWQPLYZUQUMPW-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.76
Rot. Bonds5

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

tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]carbamate (PubChem CID 168886968) has the molecular formula C24H23ClN4O3S and a molecular weight of 482.99 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]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]carbamate
PubChem CID168886968
Molecular FormulaC24H23ClN4O3S
Molecular Weight482.99 g/mol
Exact Mass482.12
IUPAC Nametert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(=O)n(CCc3ccccc3)nc(-c3ccc(Cl)cc3)c2s1
InChIInChI=1S/C24H23ClN4O3S/c1-24(2,3)32-23(31)27-22-26-19-20(33-22)18(16-9-11-17(25)12-10-16)28-29(21(19)30)14-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,26,27,31)
InChIKeySFWQPLYZUQUMPW-UHFFFAOYSA-N
XLogP5.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.76
H-Bond Donors ≤ 51
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]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]carbamate (CID 168886968) is tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]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]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]carbamate is CC(C)(C)OC(=O)Nc1nc2c(=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]carbamate?
The InChIKey is SFWQPLYZUQUMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S/c1-24(2,3)32-23(31)27-22-26-19-20(33-22)18(16-9-11-17(25)12-10-16)28-29(21(19)30)14-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,26,27,31).
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]carbamate?
tert-butyl N-[7-(4-chlorophenyl)-4-oxo-5-(2-phenylethyl)-[1,3]thiazolo[4,5-d]pyridazin-2-yl]carbamate has a molecular weight of 482.99 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 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]carbamate is sourced from PubChem (CID 168886968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).