3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C19H26N4O2S — CID 55982254

IUPAC3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)CN1CCCCC1
InChIInChI=1S/C19H26N4O2S/c1-13(12-23-8-4-3-5-9-23)11-20-17(24)14-6-7-15-16(10-14)21-19(26)22(2)18(15)25/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H,20,24)(H,21,26)
InChIKeyQZHKEJFOWQXWSZ-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.45
Rot. Bonds5

About 3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55982254) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55982254
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)CN1CCCCC1
InChIInChI=1S/C19H26N4O2S/c1-13(12-23-8-4-3-5-9-23)11-20-17(24)14-6-7-15-16(10-14)21-19(26)22(2)18(15)25/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H,20,24)(H,21,26)
InChIKeyQZHKEJFOWQXWSZ-UHFFFAOYSA-N
XLogP2.45
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-3,3-dimethylbutyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102559774
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
3-methyl-4-oxo-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38529623
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-(2-methyl-3-piperidin-1-ylpropyl)-6-oxo-1H-pyridine-3-carboxamide
CID 47292410
3-methyl-4-oxo-N-[2-(4-propan-2-ylphenoxy)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60515371
3-hydroxy-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 62992034
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
3-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 56523344

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55982254) is 3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(CNC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)CN1CCCCC1.
What is the InChIKey of 3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is QZHKEJFOWQXWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-13(12-23-8-4-3-5-9-23)11-20-17(24)14-6-7-15-16(10-14)21-19(26)22(2)18(15)25/h6-7,10,13H,3-5,8-9,11-12H2,1-2H3,(H,20,24)(H,21,26).
What are the key properties of 3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55982254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).