1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

C28H33N5O4 — CID 175941778

IUPAC1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2noc(N3CCC(C(=O)NCC4CCN(C(=O)c5ccc(C)cc5)C4)CC3)n2)cc1
InChIInChI=1S/C28H33N5O4/c1-19-3-5-23(6-4-19)27(35)33-14-11-20(18-33)17-29-26(34)22-12-15-32(16-13-22)28-30-25(31-37-28)21-7-9-24(36-2)10-8-21/h3-10,20,22H,11-18H2,1-2H3,(H,29,34)
InChIKeySVCBIGJOPXGVOF-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.55
Rot. Bonds7

About 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide

1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 175941778) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
PubChem CID175941778
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Name1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
SMILESCOc1ccc(-c2noc(N3CCC(C(=O)NCC4CCN(C(=O)c5ccc(C)cc5)C4)CC3)n2)cc1
InChIInChI=1S/C28H33N5O4/c1-19-3-5-23(6-4-19)27(35)33-14-11-20(18-33)17-29-26(34)22-12-15-32(16-13-22)28-30-25(31-37-28)21-7-9-24(36-2)10-8-21/h3-10,20,22H,11-18H2,1-2H3,(H,29,34)
InChIKeySVCBIGJOPXGVOF-UHFFFAOYSA-N
XLogP3.55
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-3-[[(3S)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 175941903
tert-butyl (3R)-3-[[(3R)-3-[[[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carbonyl]amino]methyl]pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 175941822
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 46257727
N-[(4-methoxyphenyl)methyl]-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidine-4-carboxamide
CID 46361301
formic acid;1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(oxan-2-ylmethyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 175941913
N-(3,5-dimethylphenyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 22519659
N-(3-ethoxypropyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 22519609
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 22519605
N-(3,5-dimethoxyphenyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 46358363
N-[2-(4-ethoxyphenyl)ethyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 22519652
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
N-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 22519629

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide (CID 175941778) is 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is COc1ccc(-c2noc(N3CCC(C(=O)NCC4CCN(C(=O)c5ccc(C)cc5)C4)CC3)n2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
The InChIKey is SVCBIGJOPXGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-19-3-5-23(6-4-19)27(35)33-14-11-20(18-33)17-29-26(34)22-12-15-32(16-13-22)28-30-25(31-37-28)21-7-9-24(36-2)10-8-21/h3-10,20,22H,11-18H2,1-2H3,(H,29,34).
What are the key properties of 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide?
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 175941778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).