N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C24H29ClN4O5S — CID 146441931

IUPACN-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESC=CCc1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n2c1C(=O)N(CCN1CCCS1(O)O)CC2
InChIInChI=1S/C24H29ClN4O5S/c1-2-4-18-15-20(22(30)26-16-17-5-7-19(25)8-6-17)23(31)29-13-11-27(24(32)21(18)29)10-12-28-9-3-14-35(28,33)34/h2,5-8,15,33-34H,1,3-4,9-14,16H2,(H,26,30)
InChIKeyKVKQKSDOUHMPAU-UHFFFAOYSA-N
MW521.04 g/mol
LogP2.99
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 146441931) has the molecular formula C24H29ClN4O5S and a molecular weight of 521.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID146441931
Molecular FormulaC24H29ClN4O5S
Molecular Weight521.04 g/mol
Exact Mass520.15
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESC=CCc1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n2c1C(=O)N(CCN1CCCS1(O)O)CC2
InChIInChI=1S/C24H29ClN4O5S/c1-2-4-18-15-20(22(30)26-16-17-5-7-19(25)8-6-17)23(31)29-13-11-27(24(32)21(18)29)10-12-28-9-3-14-35(28,33)34/h2,5-8,15,33-34H,1,3-4,9-14,16H2,(H,26,30)
InChIKeyKVKQKSDOUHMPAU-UHFFFAOYSA-N
XLogP2.99
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 146441931) is N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is C=CCc1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n2c1C(=O)N(CCN1CCCS1(O)O)CC2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is KVKQKSDOUHMPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5S/c1-2-4-18-15-20(22(30)26-16-17-5-7-19(25)8-6-17)23(31)29-13-11-27(24(32)21(18)29)10-12-28-9-3-14-35(28,33)34/h2,5-8,15,33-34H,1,3-4,9-14,16H2,(H,26,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 521.04 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[2-(1,1-dihydroxy-1,2-thiazolidin-2-yl)ethyl]-1,6-dioxo-9-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 146441931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).