2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one

C15H19N3OS — CID 137258116

IUPAC2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one
SMILESCSC1CCCCN(c2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C15H19N3OS/c1-20-11-6-4-5-9-18(10-11)15-16-13-8-3-2-7-12(13)14(19)17-15/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,16,17,19)
InChIKeyPLBUEXSPTKTKEU-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.64
Rot. Bonds2

About 2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one

2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one (PubChem CID 137258116) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one
PubChem CID137258116
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one
SMILESCSC1CCCCN(c2nc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C15H19N3OS/c1-20-11-6-4-5-9-18(10-11)15-16-13-8-3-2-7-12(13)14(19)17-15/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,16,17,19)
InChIKeyPLBUEXSPTKTKEU-UHFFFAOYSA-N
XLogP2.64
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyclohexyloxypiperidin-1-yl)-3H-quinazolin-4-one
CID 137264465
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3H-quinazolin-4-one
CID 137267488
2-(5-azaspiro[2.5]octan-5-yl)-3H-quinazolin-4-one
CID 137266356
tert-butyl N-[[1-(4-oxo-3H-quinazolin-2-yl)piperidin-3-yl]methyl]carbamate
CID 137268454
N-(cyclopropylmethyl)-1-(4-oxo-3H-quinazolin-2-yl)piperidine-3-carboxamide
CID 137264290
4-(3-methylsulfanylazepan-1-yl)quinazoline
CID 133394964
2-(4-oxopiperidin-1-yl)-3H-quinazolin-4-one
CID 136668709
2-[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3H-quinazolin-4-one
CID 136706838
2-[4-(aminomethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 136668716
tert-butyl (2R)-2-methyl-4-(4-oxo-3H-quinazolin-2-yl)piperazine-1-carboxylate
CID 137267489
2-(3-prop-2-enoxypyrrolidin-1-yl)-3H-quinazolin-4-one
CID 137257515
2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3H-quinazolin-4-one
CID 137269952

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one?
The IUPAC name of 2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one (CID 137258116) is 2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one is CSC1CCCCN(c2nc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one?
The InChIKey is PLBUEXSPTKTKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-20-11-6-4-5-9-18(10-11)15-16-13-8-3-2-7-12(13)14(19)17-15/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,16,17,19).
What are the key properties of 2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one?
2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one has a molecular weight of 289.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylazepan-1-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 137258116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).