N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide

C30H29ClN4O4 — CID 3640682

IUPACN-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CC(=O)N2CCCCC2c2nc(-c3ccc(Cl)cc3)no2)Cc2ccccc2)cc1
InChIInChI=1S/C30H29ClN4O4/c1-38-25-16-12-23(13-17-25)30(37)34(19-21-7-3-2-4-8-21)20-27(36)35-18-6-5-9-26(35)29-32-28(33-39-29)22-10-14-24(31)15-11-22/h2-4,7-8,10-17,26H,5-6,9,18-20H2,1H3
InChIKeySSFXNSHSBMUXMC-UHFFFAOYSA-N
MW545.04 g/mol
LogP5.79
Rot. Bonds8

About N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide

N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 3640682) has the molecular formula C30H29ClN4O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
PubChem CID3640682
Molecular FormulaC30H29ClN4O4
Molecular Weight545.04 g/mol
Exact Mass544.19
IUPAC NameN-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(CC(=O)N2CCCCC2c2nc(-c3ccc(Cl)cc3)no2)Cc2ccccc2)cc1
InChIInChI=1S/C30H29ClN4O4/c1-38-25-16-12-23(13-17-25)30(37)34(19-21-7-3-2-4-8-21)20-27(36)35-18-6-5-9-26(35)29-32-28(33-39-29)22-10-14-24(31)15-11-22/h2-4,7-8,10-17,26H,5-6,9,18-20H2,1H3
InChIKeySSFXNSHSBMUXMC-UHFFFAOYSA-N
XLogP5.79
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[2-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]nonanamide
CID 98396509
2-chloro-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4647461
N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42767293
N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-phenoxy-N-propylacetamide
CID 3558850
(E)-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide
CID 6090029
2-(4-methoxyphenyl)-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 125128716
1-[(2R)-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 812538
(2R)-N-benzyl-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7301605
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 53011918
3-cyclopentyl-1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 4046080
6-amino-1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7296938
N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3927157

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide (CID 3640682) is N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide is COc1ccc(C(=O)N(CC(=O)N2CCCCC2c2nc(-c3ccc(Cl)cc3)no2)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is SSFXNSHSBMUXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O4/c1-38-25-16-12-23(13-17-25)30(37)34(19-21-7-3-2-4-8-21)20-27(36)35-18-6-5-9-26(35)29-32-28(33-39-29)22-10-14-24(31)15-11-22/h2-4,7-8,10-17,26H,5-6,9,18-20H2,1H3.
What are the key properties of N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide?
N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 545.04 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 3640682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).