3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

C22H23N5O2S — CID 35856876

IUPAC3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccncc4)CC3)ccc2c1=O
InChIInChI=1S/C22H23N5O2S/c1-2-9-27-21(29)18-4-3-17(14-19(18)24-22(27)30)20(28)26-12-10-25(11-13-26)15-16-5-7-23-8-6-16/h2-8,14H,1,9-13,15H2,(H,24,30)
InChIKeyKLRZEYPTGRCDSM-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.60
Rot. Bonds5

About 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 35856876) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID35856876
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccncc4)CC3)ccc2c1=O
InChIInChI=1S/C22H23N5O2S/c1-2-9-27-21(29)18-4-3-17(14-19(18)24-22(27)30)20(28)26-12-10-25(11-13-26)15-16-5-7-23-8-6-16/h2-8,14H,1,9-13,15H2,(H,24,30)
InChIKeyKLRZEYPTGRCDSM-UHFFFAOYSA-N
XLogP2.60
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one with MolForge

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Related Compounds

7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27671511
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 55702436
7-(3-methylpiperidine-1-carbonyl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 46651037
3-ethyl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 39640964
4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55722381
ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
CID 27555107
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27782553
3-[(4-chlorophenyl)methyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3384637
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51274449
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 35856876) is 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is C=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(Cc4ccncc4)CC3)ccc2c1=O.
What is the InChIKey of 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is KLRZEYPTGRCDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-2-9-27-21(29)18-4-3-17(14-19(18)24-22(27)30)20(28)26-12-10-25(11-13-26)15-16-5-7-23-8-6-16/h2-8,14H,1,9-13,15H2,(H,24,30).
What are the key properties of 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 421.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 35856876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).