1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C21H22FN5O4S — CID 55623124

IUPAC1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccnc2)no1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN5O4S/c22-17-4-6-18(7-5-17)32(29,30)27-12-2-11-26(13-14-27)20(28)9-8-19-24-21(25-31-19)16-3-1-10-23-15-16/h1,3-7,10,15H,2,8-9,11-14H2
InChIKeyFGBRQKJTZXESBA-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.13
Rot. Bonds6

About 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 55623124) has the molecular formula C21H22FN5O4S and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID55623124
Molecular FormulaC21H22FN5O4S
Molecular Weight459.50 g/mol
Exact Mass459.14
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccnc2)no1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN5O4S/c22-17-4-6-18(7-5-17)32(29,30)27-12-2-11-26(13-14-27)20(28)9-8-19-24-21(25-31-19)16-3-1-10-23-15-16/h1,3-7,10,15H,2,8-9,11-14H2
InChIKeyFGBRQKJTZXESBA-UHFFFAOYSA-N
XLogP2.13
TPSA109.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55622728
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 55622804
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 55623227
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 55488125
1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46471821
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55486899
N-propan-2-yl-2-[4-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperazin-1-yl]acetamide
CID 55622853
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 47027058
5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 55477935
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 25497115
1-(2,2-dimethylmorpholin-4-yl)-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 86981275

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 55623124) is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2cccnc2)no1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is FGBRQKJTZXESBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S/c22-17-4-6-18(7-5-17)32(29,30)27-12-2-11-26(13-14-27)20(28)9-8-19-24-21(25-31-19)16-3-1-10-23-15-16/h1,3-7,10,15H,2,8-9,11-14H2.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 459.50 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 55623124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).