N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

C21H17ClN4O3S — CID 24575712

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)ccc21
InChIInChI=1S/C21H17ClN4O3S/c1-2-26-17-8-5-13(10-16(17)24-19(28)20(26)29)18(27)25-21-23-11-15(30-21)9-12-3-6-14(22)7-4-12/h3-8,10-11H,2,9H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyPEKGHMUDSRKILE-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.66
Rot. Bonds5

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (PubChem CID 24575712) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
PubChem CID24575712
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)ccc21
InChIInChI=1S/C21H17ClN4O3S/c1-2-26-17-8-5-13(10-16(17)24-19(28)20(26)29)18(27)25-21-23-11-15(30-21)9-12-3-6-14(22)7-4-12/h3-8,10-11H,2,9H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyPEKGHMUDSRKILE-UHFFFAOYSA-N
XLogP3.66
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide (CID 24575712) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)ccc21.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
The InChIKey is PEKGHMUDSRKILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-2-26-17-8-5-13(10-16(17)24-19(28)20(26)29)18(27)25-21-23-11-15(30-21)9-12-3-6-14(22)7-4-12/h3-8,10-11H,2,9H2,1H3,(H,24,28)(H,23,25,27).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide?
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 24575712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).