1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide

C23H24N4O5S — CID 24870624

IUPAC1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(N2C(=O)C3C=CC(C(=O)N4CCC(C(N)=O)CC4)=CC3=NC2=S)c1
InChIInChI=1S/C23H24N4O5S/c1-31-15-4-6-19(32-2)18(12-15)27-22(30)16-5-3-14(11-17(16)25-23(27)33)21(29)26-9-7-13(8-10-26)20(24)28/h3-6,11-13,16H,7-10H2,1-2H3,(H2,24,28)
InChIKeyVKIVLRDDKTXHEL-UHFFFAOYSA-N
MW468.54 g/mol
LogP1.61
Rot. Bonds5

About 1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide

1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide (PubChem CID 24870624) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide
PubChem CID24870624
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide
SMILESCOc1ccc(OC)c(N2C(=O)C3C=CC(C(=O)N4CCC(C(N)=O)CC4)=CC3=NC2=S)c1
InChIInChI=1S/C23H24N4O5S/c1-31-15-4-6-19(32-2)18(12-15)27-22(30)16-5-3-14(11-17(16)25-23(27)33)21(29)26-9-7-13(8-10-26)20(24)28/h3-6,11-13,16H,7-10H2,1-2H3,(H2,24,28)
InChIKeyVKIVLRDDKTXHEL-UHFFFAOYSA-N
XLogP1.61
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one
CID 76845238
1-N-(2,5-dimethoxyphenyl)piperidine-1,4-dicarboxamide
CID 3830798
(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98477124
(1S,2S,6S,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306131
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-4-carboxamide
CID 81306580
1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
CID 963964
1-[1-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 42759040
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
1-(2,5-dimethoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 117014225
N'-hydroxy-1-(2-hydroxy-4-methoxybenzoyl)piperidine-4-carboximidamide
CID 77038522
1-(4,5-dimethoxy-2-methylbenzoyl)piperidine-4-carboxamide
CID 110763601

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide (CID 24870624) is 1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide is COc1ccc(OC)c(N2C(=O)C3C=CC(C(=O)N4CCC(C(N)=O)CC4)=CC3=NC2=S)c1.
What is the InChIKey of 1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide?
The InChIKey is VKIVLRDDKTXHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-31-15-4-6-19(32-2)18(12-15)27-22(30)16-5-3-14(11-17(16)25-23(27)33)21(29)26-9-7-13(8-10-26)20(24)28/h3-6,11-13,16H,7-10H2,1-2H3,(H2,24,28).
What are the key properties of 1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide?
1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethoxyphenyl)-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 24870624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).