3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

C26H29ClN4O2S — CID 3596499

IUPAC3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H29ClN4O2S/c27-20-7-4-18(5-8-20)17-31-25(33)22-9-6-19(16-23(22)28-26(31)34)24(32)30-14-10-21(11-15-30)29-12-2-1-3-13-29/h4-9,16,21H,1-3,10-15,17H2,(H,28,34)
InChIKeyXMXOAGVFJWYQPD-UHFFFAOYSA-N
MW497.06 g/mol
LogP4.85
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3596499) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3596499
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C26H29ClN4O2S/c27-20-7-4-18(5-8-20)17-31-25(33)22-9-6-19(16-23(22)28-26(31)34)24(32)30-14-10-21(11-15-30)29-12-2-1-3-13-29/h4-9,16,21H,1-3,10-15,17H2,(H,28,34)
InChIKeyXMXOAGVFJWYQPD-UHFFFAOYSA-N
XLogP4.85
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.06
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-N-cyclohexyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3282553
3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3384637
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5078777
3-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4597377
3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 56771636
7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27671511
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99610462
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 31936059
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4139262
(3-chlorophenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 7026509

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3596499) is 3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XMXOAGVFJWYQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c27-20-7-4-18(5-8-20)17-31-25(33)22-9-6-19(16-23(22)28-26(31)34)24(32)30-14-10-21(11-15-30)29-12-2-1-3-13-29/h4-9,16,21H,1-3,10-15,17H2,(H,28,34).
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 497.06 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3596499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).