4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide

C18H15Cl2N5O2S — CID 46952995

IUPAC4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide
SMILESCc1ccc2cc(C)c3nn(CCNC(=O)c4nsc(Cl)c4Cl)c(=O)n3c2c1
InChIInChI=1S/C18H15Cl2N5O2S/c1-9-3-4-11-8-10(2)16-22-24(18(27)25(16)12(11)7-9)6-5-21-17(26)14-13(19)15(20)28-23-14/h3-4,7-8H,5-6H2,1-2H3,(H,21,26)
InChIKeyFHDRVBCEUPPBMT-UHFFFAOYSA-N
MW436.32 g/mol
LogP3.46
Rot. Bonds4

About 4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide

4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide (PubChem CID 46952995) has the molecular formula C18H15Cl2N5O2S and a molecular weight of 436.32 g/mol. Its IUPAC name is 4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide
PubChem CID46952995
Molecular FormulaC18H15Cl2N5O2S
Molecular Weight436.32 g/mol
Exact Mass435.03
IUPAC Name4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide
SMILESCc1ccc2cc(C)c3nn(CCNC(=O)c4nsc(Cl)c4Cl)c(=O)n3c2c1
InChIInChI=1S/C18H15Cl2N5O2S/c1-9-3-4-11-8-10(2)16-22-24(18(27)25(16)12(11)7-9)6-5-21-17(26)14-13(19)15(20)28-23-14/h3-4,7-8H,5-6H2,1-2H3,(H,21,26)
InChIKeyFHDRVBCEUPPBMT-UHFFFAOYSA-N
XLogP3.46
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide?
The IUPAC name of 4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide (CID 46952995) is 4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide is Cc1ccc2cc(C)c3nn(CCNC(=O)c4nsc(Cl)c4Cl)c(=O)n3c2c1.
What is the InChIKey of 4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide?
The InChIKey is FHDRVBCEUPPBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2S/c1-9-3-4-11-8-10(2)16-22-24(18(27)25(16)12(11)7-9)6-5-21-17(26)14-13(19)15(20)28-23-14/h3-4,7-8H,5-6H2,1-2H3,(H,21,26).
What are the key properties of 4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide?
4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide has a molecular weight of 436.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[2-(4,8-dimethyl-1-oxo-[1,2,4]triazolo[4,3-a]quinolin-2-yl)ethyl]-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 46952995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).