7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one

C23H29N5O3S — CID 55702436

IUPAC7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(=O)N4CCN(C)CC4)CC3)ccc2c1=O
InChIInChI=1S/C23H29N5O3S/c1-3-8-28-22(31)18-5-4-17(15-19(18)24-23(28)32)21(30)26-9-6-16(7-10-26)20(29)27-13-11-25(2)12-14-27/h3-5,15-16H,1,6-14H2,2H3,(H,24,32)
InChIKeyBOYGXCZFRVRGAF-UHFFFAOYSA-N
MW455.58 g/mol
LogP1.87
Rot. Bonds4

About 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one

7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 55702436) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID55702436
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(=O)N4CCN(C)CC4)CC3)ccc2c1=O
InChIInChI=1S/C23H29N5O3S/c1-3-8-28-22(31)18-5-4-17(15-19(18)24-23(28)32)21(30)26-9-6-16(7-10-26)20(29)27-13-11-25(2)12-14-27/h3-5,15-16H,1,6-14H2,2H3,(H,24,32)
InChIKeyBOYGXCZFRVRGAF-UHFFFAOYSA-N
XLogP1.87
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.87
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 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
CID 27555107
7-(3-methylpiperidine-1-carbonyl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 46651037
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27782553
3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 35856876
4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55722381
7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242683
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
7-(4-methylpiperazine-1-carbonyl)-3-pentyl-1H-quinazoline-2,4-dione
CID 15992912
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one (CID 55702436) is 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one is C=CCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(=O)N4CCN(C)CC4)CC3)ccc2c1=O.
What is the InChIKey of 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is BOYGXCZFRVRGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-3-8-28-22(31)18-5-4-17(15-19(18)24-23(28)32)21(30)26-9-6-16(7-10-26)20(29)27-13-11-25(2)12-14-27/h3-5,15-16H,1,6-14H2,2H3,(H,24,32).
What are the key properties of 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one?
7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 455.58 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 55702436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).