2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one

C22H23N5O2S — CID 135751788

IUPAC2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)Cn1nc(-c2ccc(C)c(C)c2)oc1=S
InChIInChI=1S/C22H23N5O2S/c1-4-26(12-19-23-18-8-6-5-7-17(18)20(28)24-19)13-27-22(30)29-21(25-27)16-10-9-14(2)15(3)11-16/h5-11H,4,12-13H2,1-3H3,(H,23,24,28)
InChIKeyCTGIBITYMQIUAY-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.21
Rot. Bonds6

About 2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one

2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135751788) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one
PubChem CID135751788
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)Cn1nc(-c2ccc(C)c(C)c2)oc1=S
InChIInChI=1S/C22H23N5O2S/c1-4-26(12-19-23-18-8-6-5-7-17(18)20(28)24-19)13-27-22(30)29-21(25-27)16-10-9-14(2)15(3)11-16/h5-11H,4,12-13H2,1-3H3,(H,23,24,28)
InChIKeyCTGIBITYMQIUAY-UHFFFAOYSA-N
XLogP4.21
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135751759
2-[[ethyl-[2-(4-methylphenyl)sulfanylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135808168
2-(3,4-dimethylphenyl)sulfanyl-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135821147
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520
N-ethyl-3,4-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
CID 135735198
2-[[ethyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135808474
(3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135754026
N-ethyl-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135824653
2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135808290
5-(4-fluorophenyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3,4-oxadiazol-2-one
CID 167749575
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135756515
N-(2,6-dimethylphenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808330

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one (CID 135751788) is 2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one is CCN(Cc1nc2ccccc2c(=O)[nH]1)Cn1nc(-c2ccc(C)c(C)c2)oc1=S.
What is the InChIKey of 2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is CTGIBITYMQIUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-4-26(12-19-23-18-8-6-5-7-17(18)20(28)24-19)13-27-22(30)29-21(25-27)16-10-9-14(2)15(3)11-16/h5-11H,4,12-13H2,1-3H3,(H,23,24,28).
What are the key properties of 2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one?
2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 421.53 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3,4-dimethylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-ethylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135751788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).