(3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane

C21H29FN4O3S2 — CID 159765623

IUPAC(3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane
SMILESCC(C)C[C@H]1C(=O)N[C@@H](C2CCC2)CN1C(=O)c1noc(-c2ccc(F)cc2)n1.S.S
InChIInChI=1S/C21H25FN4O3.2H2S/c1-12(2)10-17-19(27)23-16(13-4-3-5-13)11-26(17)21(28)18-24-20(29-25-18)14-6-8-15(22)9-7-14;;/h6-9,12-13,16-17H,3-5,10-11H2,1-2H3,(H,23,27);2*1H2/t16-,17+;;/m1../s1
InChIKeyNFLNILDRNJEXJX-LWPKXAGOSA-N
MW468.62 g/mol
LogP3.26
Rot. Bonds5

About (3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane

(3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane (PubChem CID 159765623) has the molecular formula C21H29FN4O3S2 and a molecular weight of 468.62 g/mol. Its IUPAC name is (3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane.

Molecular Properties

Compound Name(3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane
PubChem CID159765623
Molecular FormulaC21H29FN4O3S2
Molecular Weight468.62 g/mol
Exact Mass468.17
IUPAC Name(3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane
SMILESCC(C)C[C@H]1C(=O)N[C@@H](C2CCC2)CN1C(=O)c1noc(-c2ccc(F)cc2)n1.S.S
InChIInChI=1S/C21H25FN4O3.2H2S/c1-12(2)10-17-19(27)23-16(13-4-3-5-13)11-26(17)21(28)18-24-20(29-25-18)14-6-8-15(22)9-7-14;;/h6-9,12-13,16-17H,3-5,10-11H2,1-2H3,(H,23,27);2*1H2/t16-,17+;;/m1../s1
InChIKeyNFLNILDRNJEXJX-LWPKXAGOSA-N
XLogP3.26
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one
CID 77456582
4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456701
3,6-bis(2-methylpropyl)-4-(2-phenyl-1,3-oxazole-4-carbonyl)piperazin-2-one
CID 77456520
4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456618
4-[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]-1-methyl-3-(2-methylpropyl)-6-phenylpiperazin-2-one
CID 77456608
5-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-1,2,4-oxadiazole-3-carboxamide
CID 127266585
4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 72661438
(3,3-dimethylazetidin-1-yl)-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanone
CID 167787553
4-[5-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456522
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-phenylmethanone
CID 154721844
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 50828722
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 42691830

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane?
The IUPAC name of (3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane (CID 159765623) is (3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane.
What is the SMILES notation for (3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane?
The canonical SMILES for (3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane is CC(C)C[C@H]1C(=O)N[C@@H](C2CCC2)CN1C(=O)c1noc(-c2ccc(F)cc2)n1.S.S.
What is the InChIKey of (3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane?
The InChIKey is NFLNILDRNJEXJX-LWPKXAGOSA-N. The full InChI is InChI=1S/C21H25FN4O3.2H2S/c1-12(2)10-17-19(27)23-16(13-4-3-5-13)11-26(17)21(28)18-24-20(29-25-18)14-6-8-15(22)9-7-14;;/h6-9,12-13,16-17H,3-5,10-11H2,1-2H3,(H,23,27);2*1H2/t16-,17+;;/m1../s1.
What are the key properties of (3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane?
(3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane has a molecular weight of 468.62 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-cyclobutyl-4-[5-(4-fluorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3-(2-methylpropyl)piperazin-2-one;sulfane is sourced from PubChem (CID 159765623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).