(3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

C22H19ClFN5O4 — CID 52909463

IUPAC(3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
SMILESO=C1COc2cc(NC(=O)N3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)c(Cl)cc2N1
InChIInChI=1S/C22H19ClFN5O4/c23-15-8-17-18(32-11-19(30)25-17)9-16(15)26-22(31)29-6-2-4-13(10-29)21-27-20(28-33-21)12-3-1-5-14(24)7-12/h1,3,5,7-9,13H,2,4,6,10-11H2,(H,25,30)(H,26,31)/t13-/m0/s1
InChIKeyBNJDMGHICRTCJM-ZDUSSCGKSA-N
MW471.88 g/mol
LogP4.27
Rot. Bonds3

About (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

(3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide (PubChem CID 52909463) has the molecular formula C22H19ClFN5O4 and a molecular weight of 471.88 g/mol. Its IUPAC name is (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
PubChem CID52909463
Molecular FormulaC22H19ClFN5O4
Molecular Weight471.88 g/mol
Exact Mass471.11
IUPAC Name(3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
SMILESO=C1COc2cc(NC(=O)N3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)c(Cl)cc2N1
InChIInChI=1S/C22H19ClFN5O4/c23-15-8-17-18(32-11-19(30)25-17)9-16(15)26-22(31)29-6-2-4-13(10-29)21-27-20(28-33-21)12-3-1-5-14(24)7-12/h1,3,5,7-9,13H,2,4,6,10-11H2,(H,25,30)(H,26,31)/t13-/m0/s1
InChIKeyBNJDMGHICRTCJM-ZDUSSCGKSA-N
XLogP4.27
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N-(2-chlorophenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1454056
(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 7219016
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 42760899
N-(2,4-dichlorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4011005
(3R)-N-[(2S)-butan-2-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 95283267
3-[(3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 97082956
N-(3-fluorophenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3226032
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 154833851
1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 95161118
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 42760859
2-ethyl-1-[(3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 52839769
(3S)-N-(3-chloro-4-fluorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7356807

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide (CID 52909463) is (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide is O=C1COc2cc(NC(=O)N3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)c(Cl)cc2N1.
What is the InChIKey of (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
The InChIKey is BNJDMGHICRTCJM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19ClFN5O4/c23-15-8-17-18(32-11-19(30)25-17)9-16(15)26-22(31)29-6-2-4-13(10-29)21-27-20(28-33-21)12-3-1-5-14(24)7-12/h1,3,5,7-9,13H,2,4,6,10-11H2,(H,25,30)(H,26,31)/t13-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide?
(3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide has a molecular weight of 471.88 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 52909463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).