2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one

C17H19N5O2 — CID 136755534

IUPAC2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1noc([C@H]2CCCN(Cc3nc4ccccc4c(=O)[nH]3)C2)n1
InChIInChI=1S/C17H19N5O2/c1-11-18-17(24-21-11)12-5-4-8-22(9-12)10-15-19-14-7-3-2-6-13(14)16(23)20-15/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,20,23)/t12-/m0/s1
InChIKeyIVHOSPMDMZJPSS-LBPRGKRZSA-N
MW325.37 g/mol
LogP1.99
Rot. Bonds3

About 2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one

2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 136755534) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID136755534
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESCc1noc([C@H]2CCCN(Cc3nc4ccccc4c(=O)[nH]3)C2)n1
InChIInChI=1S/C17H19N5O2/c1-11-18-17(24-21-11)12-5-4-8-22(9-12)10-15-19-14-7-3-2-6-13(14)16(23)20-15/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,20,23)/t12-/m0/s1
InChIKeyIVHOSPMDMZJPSS-LBPRGKRZSA-N
XLogP1.99
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136563572
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
2-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136968778
5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 60565067
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 56819188
2-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethyl]-3H-quinazolin-4-one
CID 136895970
(3R)-N-butyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
CID 136853798
2-[[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-3H-quinazolin-4-one
CID 137036640
2-[(4-propylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135802761
N-benzyl-N-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
CID 75462039
5-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 94207638

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one (CID 136755534) is 2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one is Cc1noc([C@H]2CCCN(Cc3nc4ccccc4c(=O)[nH]3)C2)n1.
What is the InChIKey of 2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is IVHOSPMDMZJPSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-11-18-17(24-21-11)12-5-4-8-22(9-12)10-15-19-14-7-3-2-6-13(14)16(23)20-15/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,19,20,23)/t12-/m0/s1.
What are the key properties of 2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 325.37 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136755534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).