N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide

C16H18ClN5O3 — CID 124507744

IUPACN-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCNC(=O)CC1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H18ClN5O3/c1-10(19-16(24)22-8-6-13(23)18-7-9-22)15-20-14(21-25-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,18,23)(H,19,24)/t10-/m0/s1
InChIKeyJYNLRZAXYCQYEN-JTQLQIEISA-N
MW363.81 g/mol
LogP1.98
Rot. Bonds3

About N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide

N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 124507744) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID124507744
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC NameN-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
SMILESC[C@H](NC(=O)N1CCNC(=O)CC1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C16H18ClN5O3/c1-10(19-16(24)22-8-6-13(23)18-7-9-22)15-20-14(21-25-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,18,23)(H,19,24)/t10-/m0/s1
InChIKeyJYNLRZAXYCQYEN-JTQLQIEISA-N
XLogP1.98
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 124507745
N-[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
CID 125440838
(4R)-N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylazepane-1-carboxamide
CID 94337405
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 83280920
tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
methyl 4-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carboxylate
CID 78865009
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]furan-2-carboxamide
CID 6459013
N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2,5-difluorobenzamide
CID 95782686
1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one
CID 177371369
5-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 95977879
2-(2,4-dichlorophenyl)-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide
CID 49179679
N-[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(methanesulfonamido)propanamide
CID 125163461

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 124507744) is N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide is C[C@H](NC(=O)N1CCNC(=O)CC1)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is JYNLRZAXYCQYEN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-10(19-16(24)22-8-6-13(23)18-7-9-22)15-20-14(21-25-15)11-2-4-12(17)5-3-11/h2-5,10H,6-9H2,1H3,(H,18,23)(H,19,24)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide?
N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 363.81 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124507744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).