5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one

C16H21ClN4O2 — CID 166745502

IUPAC5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(Nc1cc(-c2n[nH]c(=O)o2)ccc1Cl)[C@H]1CCNC[C@H]1C
InChIInChI=1S/C16H21ClN4O2/c1-9-8-18-6-5-12(9)10(2)19-14-7-11(3-4-13(14)17)15-20-21-16(22)23-15/h3-4,7,9-10,12,18-19H,5-6,8H2,1-2H3,(H,21,22)/t9-,10?,12+/m1/s1
InChIKeyUTJGDACWWOHYKD-MAZPRZIYSA-N
MW336.82 g/mol
LogP2.73
Rot. Bonds4

About 5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one

5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 166745502) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID166745502
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(Nc1cc(-c2n[nH]c(=O)o2)ccc1Cl)[C@H]1CCNC[C@H]1C
InChIInChI=1S/C16H21ClN4O2/c1-9-8-18-6-5-12(9)10(2)19-14-7-11(3-4-13(14)17)15-20-21-16(22)23-15/h3-4,7,9-10,12,18-19H,5-6,8H2,1-2H3,(H,21,22)/t9-,10?,12+/m1/s1
InChIKeyUTJGDACWWOHYKD-MAZPRZIYSA-N
XLogP2.73
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-chloro-3-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 166745971
5-[4-(difluoromethoxy)-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166746089
5-[3-chloro-4-methyl-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 166745804
4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(1-piperidin-4-ylethylamino)benzonitrile;hydrochloride
CID 166746142
5-[3-[1-[(3S,4S)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-methylphenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745931
5-[3-[1-[(3R,4R)-3-ethylpiperidin-4-yl]ethylamino]-5-fluoro-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745510
5-[3-[[(1S)-1-[(1R,5S)-3-azabicyclo[3.2.1]octan-8-yl]ethyl]amino]-4-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745475
5-[4-chloro-3-nitro-5-(1-piperidin-4-ylethylamino)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 166745635
5-[4-chloro-3-[[(1S)-1-piperidin-4-ylethyl]amino]-5-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 156761345
5-[3-chloro-5-[[(1S)-1-piperidin-4-ylethyl]amino]phenyl]-3H-1,3,4-oxadiazol-2-one;dihydrochloride
CID 156761012
5-[3-[[(1S)-1-(3-aminocyclobutyl)ethyl]amino]-4-chloro-5-fluorophenyl]-3H-1,3,4-oxadiazol-2-one
CID 156761019
5-[4-(trifluoromethyl)-3-[(2,2,2-trifluoro-1-piperidin-4-ylethyl)amino]phenyl]-3H-1,3,4-oxadiazol-2-one;hydrochloride
CID 166745483

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one (CID 166745502) is 5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one is CC(Nc1cc(-c2n[nH]c(=O)o2)ccc1Cl)[C@H]1CCNC[C@H]1C.
What is the InChIKey of 5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is UTJGDACWWOHYKD-MAZPRZIYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-9-8-18-6-5-12(9)10(2)19-14-7-11(3-4-13(14)17)15-20-21-16(22)23-15/h3-4,7,9-10,12,18-19H,5-6,8H2,1-2H3,(H,21,22)/t9-,10?,12+/m1/s1.
What are the key properties of 5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 336.82 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[1-[(3S,4S)-3-methylpiperidin-4-yl]ethylamino]phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166745502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).