3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one

C22H23N3O3S — CID 78350521

IUPAC3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCOc1ccccc1CN1C(=O)C2C=CC(C(=O)N3CCCCC3)=CC2=NC1=S
InChIInChI=1S/C22H23N3O3S/c1-28-19-8-4-3-7-16(19)14-25-21(27)17-10-9-15(13-18(17)23-22(25)29)20(26)24-11-5-2-6-12-24/h3-4,7-10,13,17H,2,5-6,11-12,14H2,1H3
InChIKeyRLSBIWONEPQLJD-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.89
Rot. Bonds4

About 3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one

3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78350521) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78350521
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCOc1ccccc1CN1C(=O)C2C=CC(C(=O)N3CCCCC3)=CC2=NC1=S
InChIInChI=1S/C22H23N3O3S/c1-28-19-8-4-3-7-16(19)14-25-21(27)17-10-9-15(13-18(17)23-22(25)29)20(26)24-11-5-2-6-12-24/h3-4,7-10,13,17H,2,5-6,11-12,14H2,1H3
InChIKeyRLSBIWONEPQLJD-UHFFFAOYSA-N
XLogP2.89
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517303
(1R,2S,6S,7S)-4-[(2-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6544546
4-(azepane-1-carbonyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 109047377
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
1-(azepan-1-yl)-2-[(2-methoxyphenyl)methylamino]ethanone
CID 28570429
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
[2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298426
azepan-1-yl-[4-[(2-methoxyphenyl)methylamino]-2-pyridinyl]methanone
CID 109212072
[6-[(2-methoxyphenyl)methyl]thieno[2,3-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 7297153
N-[(2-methoxyphenyl)methyl]-3-(piperidine-1-carbonyl)benzamide
CID 109051991
5-(azepane-1-carbonyl)-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
CID 42471896

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one (CID 78350521) is 3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one is COc1ccccc1CN1C(=O)C2C=CC(C(=O)N3CCCCC3)=CC2=NC1=S.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is RLSBIWONEPQLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-28-19-8-4-3-7-16(19)14-25-21(27)17-10-9-15(13-18(17)23-22(25)29)20(26)24-11-5-2-6-12-24/h3-4,7-10,13,17H,2,5-6,11-12,14H2,1H3.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one?
3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 409.51 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-7-(piperidine-1-carbonyl)-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78350521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).