7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one

C22H30N4O2S — CID 78317274

IUPAC7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCCCN1C(=O)C2C=CC(C(=O)N3CCN(C4CCCCC4)CC3)=CC2=NC1=S
InChIInChI=1S/C22H30N4O2S/c1-2-10-26-21(28)18-9-8-16(15-19(18)23-22(26)29)20(27)25-13-11-24(12-14-25)17-6-4-3-5-7-17/h8-9,15,17-18H,2-7,10-14H2,1H3
InChIKeyMRFDILWAWHBECP-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.55
Rot. Bonds4

About 7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one

7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one (PubChem CID 78317274) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one.

Molecular Properties

Compound Name7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one
PubChem CID78317274
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one
SMILESCCCN1C(=O)C2C=CC(C(=O)N3CCN(C4CCCCC4)CC3)=CC2=NC1=S
InChIInChI=1S/C22H30N4O2S/c1-2-10-26-21(28)18-9-8-16(15-19(18)23-22(26)29)20(27)25-13-11-24(12-14-25)17-6-4-3-5-7-17/h8-9,15,17-18H,2-7,10-14H2,1H3
InChIKeyMRFDILWAWHBECP-UHFFFAOYSA-N
XLogP2.55
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one?
The IUPAC name of 7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one (CID 78317274) is 7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one.
What is the SMILES notation for 7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one?
The canonical SMILES for 7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one is CCCN1C(=O)C2C=CC(C(=O)N3CCN(C4CCCCC4)CC3)=CC2=NC1=S.
What is the InChIKey of 7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one?
The InChIKey is MRFDILWAWHBECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-2-10-26-21(28)18-9-8-16(15-19(18)23-22(26)29)20(27)25-13-11-24(12-14-25)17-6-4-3-5-7-17/h8-9,15,17-18H,2-7,10-14H2,1H3.
What are the key properties of 7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one?
7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one has a molecular weight of 414.58 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexylpiperazine-1-carbonyl)-3-propyl-2-sulfanylidene-4aH-quinazolin-4-one is sourced from PubChem (CID 78317274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).