2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

C22H21N5O5S2 — CID 136835931

IUPAC2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H21N5O5S2/c1-14(19-23-18-8-3-2-7-17(18)20(28)24-19)33-22-26-25-21(32-22)15-5-4-6-16(13-15)34(29,30)27-9-11-31-12-10-27/h2-8,13-14H,9-12H2,1H3,(H,23,24,28)/t14-/m1/s1
InChIKeyFQCGUDBEIGVEHN-CQSZACIVSA-N
MW499.57 g/mol
LogP2.85
Rot. Bonds6

About 2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (PubChem CID 136835931) has the molecular formula C22H21N5O5S2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
PubChem CID136835931
Molecular FormulaC22H21N5O5S2
Molecular Weight499.57 g/mol
Exact Mass499.10
IUPAC Name2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
SMILESC[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H21N5O5S2/c1-14(19-23-18-8-3-2-7-17(18)20(28)24-19)33-22-26-25-21(32-22)15-5-4-6-16(13-15)34(29,30)27-9-11-31-12-10-27/h2-8,13-14H,9-12H2,1H3,(H,23,24,28)/t14-/m1/s1
InChIKeyFQCGUDBEIGVEHN-CQSZACIVSA-N
XLogP2.85
TPSA131.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135718718
4-[3-[5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 40919693
2-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136866496
(2S)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 41072001
2-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]sulfanyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 41199036
methyl 2-(1H-benzimidazol-2-yl)-3-hydroxy-4-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-enoate
CID 136877544
2-[(1S)-1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136833613
N-(furan-2-ylmethyl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4847577
4-[3-[5-(3-phenylprop-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 4880490
2-[(1S)-1-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135690314
2-[(1S)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808760
2-[(1R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808761

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one (CID 136835931) is 2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
The InChIKey is FQCGUDBEIGVEHN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N5O5S2/c1-14(19-23-18-8-3-2-7-17(18)20(28)24-19)33-22-26-25-21(32-22)15-5-4-6-16(13-15)34(29,30)27-9-11-31-12-10-27/h2-8,13-14H,9-12H2,1H3,(H,23,24,28)/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one has a molecular weight of 499.57 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136835931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).