N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide

C22H31N5O4S — CID 50837043

IUPACN-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)C1
InChIInChI=1S/C22H31N5O4S/c1-17-6-4-12-26(16-17)13-5-11-23-20(28)22-25-24-21(31-22)18-7-9-19(10-8-18)32(29,30)27-14-2-3-15-27/h7-10,17H,2-6,11-16H2,1H3,(H,23,28)
InChIKeyKYIMCXGZZBGHJV-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.37
Rot. Bonds8

About N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide

N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 50837043) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID50837043
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC NameN-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)C1
InChIInChI=1S/C22H31N5O4S/c1-17-6-4-12-26(16-17)13-5-11-23-20(28)22-25-24-21(31-22)18-7-9-19(10-8-18)32(29,30)27-14-2-3-15-27/h7-10,17H,2-6,11-16H2,1H3,(H,23,28)
InChIKeyKYIMCXGZZBGHJV-UHFFFAOYSA-N
XLogP2.37
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutyl)-5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazole-2-carboxamide
CID 53131877
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 42961781
N-[3-(3-methylpiperidin-1-yl)propyl]-4-morpholin-4-ylsulfonylbenzamide
CID 133189659
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387433
1-(4-methylphenyl)sulfonyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 100650018
N-cycloheptyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 46393391
N-[[(2R)-oxolan-2-yl]methyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 92898470
N-[2-(4-chlorophenyl)ethyl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 50837228
1-(4-methoxyphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 133167714
N-[(2S)-butan-2-yl]-5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 92898468
1-(benzenesulfonyl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 133167065
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 55717991

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide (CID 50837043) is N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide is CC1CCCN(CCCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)C1.
What is the InChIKey of N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is KYIMCXGZZBGHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-17-6-4-12-26(16-17)13-5-11-23-20(28)22-25-24-21(31-22)18-7-9-19(10-8-18)32(29,30)27-14-2-3-15-27/h7-10,17H,2-6,11-16H2,1H3,(H,23,28).
What are the key properties of N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide?
N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 461.59 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylpiperidin-1-yl)propyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 50837043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).