2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one

C21H22N6O4S — CID 59993443

IUPAC2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)n1C)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C21H22N6O4S/c1-14(20-22-16-7-4-3-6-15(16)21(28)25(20)2)26-10-12-27(13-11-26)32(29,30)18-9-5-8-17-19(18)24-31-23-17/h3-9,14H,10-13H2,1-2H3
InChIKeyPRWAJKYWIDMMTJ-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.54
Rot. Bonds4

About 2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one

2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one (PubChem CID 59993443) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
PubChem CID59993443
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one
SMILESCC(c1nc2ccccc2c(=O)n1C)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C21H22N6O4S/c1-14(20-22-16-7-4-3-6-15(16)21(28)25(20)2)26-10-12-27(13-11-26)32(29,30)18-9-5-8-17-19(18)24-31-23-17/h3-9,14H,10-13H2,1-2H3
InChIKeyPRWAJKYWIDMMTJ-UHFFFAOYSA-N
XLogP1.54
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-nitrobenzoyl]-piperidine
CID 11316813
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-iodobenzoyl]-piperidine
CID 11353036
N-[5-fluoro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11362153
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-ethylbenzoyl]-piperidine
CID 11396307
2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 652559
1-(4-{4-[1-(2,1,3-Benzoxadiazole-4-sulfonyl)piperidine-4-carbonyl]piperazin-1-YL}phenyl)ethan-1-one
CID 16033493
1-[2-[(2,1,3-Benzooxadiazol-4-ylsulfonyl)amino]-4-chlorobenzoyl]-piperidine
CID 16090658
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-benzoyl]-piperidine
CID 16090772
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-3-methylbenzoyl]-piperidine
CID 16090786
2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(cyclopropylmethyl)benzamide
CID 2812234
[4-(2,1,3-Benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 3192482
[4-(2,1,3-Benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55774073

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one (CID 59993443) is 2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one is CC(c1nc2ccccc2c(=O)n1C)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1.
What is the InChIKey of 2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
The InChIKey is PRWAJKYWIDMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-14(20-22-16-7-4-3-6-15(16)21(28)25(20)2)26-10-12-27(13-11-26)32(29,30)18-9-5-8-17-19(18)24-31-23-17/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one?
2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one has a molecular weight of 454.51 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]ethyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 59993443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).