7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

C24H34N4O3S — CID 5078777

IUPAC7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2c1=O
InChIInChI=1S/C24H34N4O3S/c1-2-31-16-6-11-28-23(30)20-10-9-18(17-21(20)25-24(28)32)22(29)27-14-12-26(13-15-27)19-7-4-3-5-8-19/h9-10,17,19H,2-8,11-16H2,1H3,(H,25,32)
InChIKeySLAOESVHOUHXIT-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.58
Rot. Bonds7

About 7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 5078777) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID5078777
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2c1=O
InChIInChI=1S/C24H34N4O3S/c1-2-31-16-6-11-28-23(30)20-10-9-18(17-21(20)25-24(28)32)22(29)27-14-12-26(13-15-27)19-7-4-3-5-8-19/h9-10,17,19H,2-8,11-16H2,1H3,(H,25,32)
InChIKeySLAOESVHOUHXIT-UHFFFAOYSA-N
XLogP3.58
TPSA70.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
CID 7032855
3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3596499
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295
N-(2,2-dimethoxyethyl)-3-(3-ethoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3341841
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 55456851
3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99610462
7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242683
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5195635
diethyl-[2-[7-(morpholine-4-carbonyl)-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl]ethyl]azanium
CID 5071318
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 5078777) is 7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one is CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCN(C4CCCCC4)CC3)ccc2c1=O.
What is the InChIKey of 7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is SLAOESVHOUHXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-2-31-16-6-11-28-23(30)20-10-9-18(17-21(20)25-24(28)32)22(29)27-14-12-26(13-15-27)19-7-4-3-5-8-19/h9-10,17,19H,2-8,11-16H2,1H3,(H,25,32).
What are the key properties of 7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 458.63 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexylpiperazine-1-carbonyl)-3-(3-ethoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 5078777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).