(3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide

C22H29N5O3 — CID 92733335

IUPAC(3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@@H]4CCCCNC4=O)C3)no2)cc1
InChIInChI=1S/C22H29N5O3/c1-15-7-9-16(10-8-15)22-25-19(26-30-22)14-27-12-4-5-17(13-27)20(28)24-18-6-2-3-11-23-21(18)29/h7-10,17-18H,2-6,11-14H2,1H3,(H,23,29)(H,24,28)/t17-,18+/m0/s1
InChIKeyQUGIGWWTDAMBGO-ZWKOTPCHSA-N
MW411.51 g/mol
LogP2.04
Rot. Bonds5

About (3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide

(3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide (PubChem CID 92733335) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide
PubChem CID92733335
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name(3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide
SMILESCc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@@H]4CCCCNC4=O)C3)no2)cc1
InChIInChI=1S/C22H29N5O3/c1-15-7-9-16(10-8-15)22-25-19(26-30-22)14-27-12-4-5-17(13-27)20(28)24-18-6-2-3-11-23-21(18)29/h7-10,17-18H,2-6,11-14H2,1H3,(H,23,29)(H,24,28)/t17-,18+/m0/s1
InChIKeyQUGIGWWTDAMBGO-ZWKOTPCHSA-N
XLogP2.04
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 50814408
(3S)-N-cyclopentyl-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733295
N-(3,5-dimethylphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 50814421
(3R)-N-(4-hydroxyphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733328
(3R)-N-(4-bromophenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733338
(3S)-N-(2-ethylphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733375
N-benzyl-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 50814453
(3R)-N-[(2-methoxyphenyl)methyl]-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733298
N-(2-methoxy-5-methylphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 50814427
(3R)-N-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733350
1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde
CID 62655496
N-cyclooctyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43930506

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide (CID 92733335) is (3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide is Cc1ccc(-c2nc(CN3CCC[C@H](C(=O)N[C@@H]4CCCCNC4=O)C3)no2)cc1.
What is the InChIKey of (3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide?
The InChIKey is QUGIGWWTDAMBGO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-15-7-9-16(10-8-15)22-25-19(26-30-22)14-27-12-4-5-17(13-27)20(28)24-18-6-2-3-11-23-21(18)29/h7-10,17-18H,2-6,11-14H2,1H3,(H,23,29)(H,24,28)/t17-,18+/m0/s1.
What are the key properties of (3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide?
(3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(3R)-2-oxoazepan-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92733335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).