(3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide

C19H24ClN5O3 — CID 165425694

IUPAC(3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C19H24ClN5O3/c1-12(26)25-10-14(4-7-16(21)11-25)19(27)22-9-8-17-23-18(24-28-17)13-2-5-15(20)6-3-13/h2-3,5-6,14,16H,4,7-11,21H2,1H3,(H,22,27)/t14-,16+/m1/s1
InChIKeyCMFKWSHLNFPNBJ-ZBFHGGJFSA-N
MW405.89 g/mol
LogP1.63
Rot. Bonds5

About (3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide

(3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide (PubChem CID 165425694) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is (3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide
PubChem CID165425694
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name(3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide
SMILESCC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C19H24ClN5O3/c1-12(26)25-10-14(4-7-16(21)11-25)19(27)22-9-8-17-23-18(24-28-17)13-2-5-15(20)6-3-13/h2-3,5-6,14,16H,4,7-11,21H2,1H3,(H,22,27)/t14-,16+/m1/s1
InChIKeyCMFKWSHLNFPNBJ-ZBFHGGJFSA-N
XLogP1.63
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119782319
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 4897572
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-5-carboxamide
CID 154567112
1-(3-aminopiperidin-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119377763
cis-(1R,2S)-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131462
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine
CID 111809570
(2S)-2-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentanamide
CID 119782360
(3R,6S)-1-acetyl-6-amino-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]azepane-3-carboxamide;hydrochloride
CID 166599061
3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1-dimethylurea
CID 110324015
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111111918
(5S)-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 124750059
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119322806

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide?
The IUPAC name of (3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide (CID 165425694) is (3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide?
The canonical SMILES for (3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide is CC(=O)N1C[C@@H](N)CC[C@@H](C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of (3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide?
The InChIKey is CMFKWSHLNFPNBJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-12(26)25-10-14(4-7-16(21)11-25)19(27)22-9-8-17-23-18(24-28-17)13-2-5-15(20)6-3-13/h2-3,5-6,14,16H,4,7-11,21H2,1H3,(H,22,27)/t14-,16+/m1/s1.
What are the key properties of (3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide?
(3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-acetyl-6-amino-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]azepane-3-carboxamide is sourced from PubChem (CID 165425694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).