3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

C26H29ClN4O2S — CID 78325159

IUPAC3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C(C1CCC2C(=O)N(Cc3ccc(Cl)cc3)C(=S)NC2C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29ClN4O2S/c27-20-9-6-18(7-10-20)17-31-25(33)22-11-8-19(16-23(22)28-26(31)34)24(32)30-14-12-29(13-15-30)21-4-2-1-3-5-21/h1-7,9-10,19,22-23H,8,11-17H2,(H,28,34)
InChIKeyWTYYWYVCAVBBLB-UHFFFAOYSA-N
MW497.06 g/mol
LogP3.69
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (PubChem CID 78325159) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
PubChem CID78325159
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESO=C(C1CCC2C(=O)N(Cc3ccc(Cl)cc3)C(=S)NC2C1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H29ClN4O2S/c27-20-9-6-18(7-10-20)17-31-25(33)22-11-8-19(16-23(22)28-26(31)34)24(32)30-14-12-29(13-15-30)21-4-2-1-3-5-21/h1-7,9-10,19,22-23H,8,11-17H2,(H,28,34)
InChIKeyWTYYWYVCAVBBLB-UHFFFAOYSA-N
XLogP3.69
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.06
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43920520
[1-[(4-chlorophenyl)methylsulfonyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50810986
methyl 4-oxo-3-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74531728
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 43924118
methyl 2,4-dioxo-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78313128
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 45014849
1-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 167997962
2-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 118735748
7-chloro-3-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 78315540
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 81118918
[1-(2-chlorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3436001
(1R,5R)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[3.3.1]nonan-9-one
CID 50985760

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (CID 78325159) is 3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is O=C(C1CCC2C(=O)N(Cc3ccc(Cl)cc3)C(=S)NC2C1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The InChIKey is WTYYWYVCAVBBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c27-20-9-6-18(7-10-20)17-31-25(33)22-11-8-19(16-23(22)28-26(31)34)24(32)30-14-12-29(13-15-30)21-4-2-1-3-5-21/h1-7,9-10,19,22-23H,8,11-17H2,(H,28,34).
What are the key properties of 3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one has a molecular weight of 497.06 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is sourced from PubChem (CID 78325159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).