(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone

C23H26N4O4S — CID 17481067

IUPAC(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccccc2Nc2ccccc2)CC1
InChIInChI=1S/C23H26N4O4S/c1-17-22(18(2)31-25-17)32(29,30)27-14-8-13-26(15-16-27)23(28)20-11-6-7-12-21(20)24-19-9-4-3-5-10-19/h3-7,9-12,24H,8,13-16H2,1-2H3
InChIKeyPVASMGOHESXQKN-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.57
Rot. Bonds5

About (2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone

(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone (PubChem CID 17481067) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
PubChem CID17481067
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccccc2Nc2ccccc2)CC1
InChIInChI=1S/C23H26N4O4S/c1-17-22(18(2)31-25-17)32(29,30)27-14-8-13-26(15-16-27)23(28)20-11-6-7-12-21(20)24-19-9-4-3-5-10-19/h3-7,9-12,24H,8,13-16H2,1-2H3
InChIKeyPVASMGOHESXQKN-UHFFFAOYSA-N
XLogP3.57
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,3-dimethylanilino)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methanone
CID 41283537
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 55664033
(2-bromo-5-fluorophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone
CID 41362911
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
(4-aminophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119697352
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanone
CID 46523810
N-(3-chlorophenyl)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepane-1-carboxamide
CID 41429999
N-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 55451941
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(thiadiazol-5-yl)methanone
CID 128936423
(2-anilinophenyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27799750
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047

Frequently Asked Questions

What is the IUPAC name of (2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone (CID 17481067) is (2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccccc2Nc2ccccc2)CC1.
What is the InChIKey of (2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is PVASMGOHESXQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-17-22(18(2)31-25-17)32(29,30)27-14-8-13-26(15-16-27)23(28)20-11-6-7-12-21(20)24-19-9-4-3-5-10-19/h3-7,9-12,24H,8,13-16H2,1-2H3.
What are the key properties of (2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone?
(2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 454.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilinophenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 17481067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).