3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one

C26H24N4O3S — CID 4583088

IUPAC3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(-n4c(=S)[nH]c5ccccc5c4=O)cc3)CC2)cc1
InChIInChI=1S/C26H24N4O3S/c1-33-21-12-10-19(11-13-21)28-14-16-29(17-15-28)24(31)18-6-8-20(9-7-18)30-25(32)22-4-2-3-5-23(22)27-26(30)34/h2-13H,14-17H2,1H3,(H,27,34)
InChIKeyGAXFBFZMUDCCOO-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.02
Rot. Bonds4

About 3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one

3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 4583088) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID4583088
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(-n4c(=S)[nH]c5ccccc5c4=O)cc3)CC2)cc1
InChIInChI=1S/C26H24N4O3S/c1-33-21-12-10-19(11-13-21)28-14-16-29(17-15-28)24(31)18-6-8-20(9-7-18)30-25(32)22-4-2-3-5-23(22)27-26(30)34/h2-13H,14-17H2,1H3,(H,27,34)
InChIKeyGAXFBFZMUDCCOO-UHFFFAOYSA-N
XLogP4.02
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 2102546
1-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzoyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
CID 3482282
1-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9159086
N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 126479051
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3408389
methyl 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585644
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 4305601
3-[4-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 15134035
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
2-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-1H-quinolin-4-one
CID 22580394

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 4583088) is 3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccc(N2CCN(C(=O)c3ccc(-n4c(=S)[nH]c5ccccc5c4=O)cc3)CC2)cc1.
What is the InChIKey of 3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is GAXFBFZMUDCCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-33-21-12-10-19(11-13-21)28-14-16-29(17-15-28)24(31)18-6-8-20(9-7-18)30-25(32)22-4-2-3-5-23(22)27-26(30)34/h2-13H,14-17H2,1H3,(H,27,34).
What are the key properties of 3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 472.57 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 4583088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).