2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one

C17H21N3O3S — CID 136564223

IUPAC2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCCS(=O)(=O)CC2C2CC2)nc2ccccn12
InChIInChI=1S/C17H21N3O3S/c21-17-10-14(18-16-4-1-2-8-20(16)17)11-19-7-3-9-24(22,23)12-15(19)13-5-6-13/h1-2,4,8,10,13,15H,3,5-7,9,11-12H2
InChIKeyDOMSARFVGLQTST-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.09
Rot. Bonds3

About 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one

2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 136564223) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID136564223
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCCS(=O)(=O)CC2C2CC2)nc2ccccn12
InChIInChI=1S/C17H21N3O3S/c21-17-10-14(18-16-4-1-2-8-20(16)17)11-19-7-3-9-24(22,23)12-15(19)13-5-6-13/h1-2,4,8,10,13,15H,3,5-7,9,11-12H2
InChIKeyDOMSARFVGLQTST-UHFFFAOYSA-N
XLogP1.09
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18087389
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62046354
2-[(4-hydroxypiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42883595
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18088555
2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 56802658
2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95341499
2-[[3-[5-(methoxymethyl)oxolan-2-yl]morpholin-4-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 166256445
(2S,3aR,7aS)-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148100
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 81495729
2-[[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 72925618
2-[(cyclopropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671689
2-[[(2R,4R)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 99847632

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 136564223) is 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2CCCS(=O)(=O)CC2C2CC2)nc2ccccn12.
What is the InChIKey of 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DOMSARFVGLQTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-17-10-14(18-16-4-1-2-8-20(16)17)11-19-7-3-9-24(22,23)12-15(19)13-5-6-13/h1-2,4,8,10,13,15H,3,5-7,9,11-12H2.
What are the key properties of 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 347.44 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 136564223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).