N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

C22H29N3O3S2 — CID 55526925

IUPACN-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(N4CCCC4)c(C)c3)C2)s1
InChIInChI=1S/C22H29N3O3S2/c1-16-14-19(8-9-20(16)24-11-3-4-12-24)23-22(26)18-6-5-13-25(15-18)30(27,28)21-10-7-17(2)29-21/h7-10,14,18H,3-6,11-13,15H2,1-2H3,(H,23,26)
InChIKeyAOEMJNIVSLGKQP-UHFFFAOYSA-N
MW447.63 g/mol
LogP4.00
Rot. Bonds5

About N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 55526925) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
PubChem CID55526925
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(N4CCCC4)c(C)c3)C2)s1
InChIInChI=1S/C22H29N3O3S2/c1-16-14-19(8-9-20(16)24-11-3-4-12-24)23-22(26)18-6-5-13-25(15-18)30(27,28)21-10-7-17(2)29-21/h7-10,14,18H,3-6,11-13,15H2,1-2H3,(H,23,26)
InChIKeyAOEMJNIVSLGKQP-UHFFFAOYSA-N
XLogP4.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24643649
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 42923024
N-(5-acetamido-2-methylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46463653
N-(4-methyl-3-nitrophenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24641393
N-(3-cyclopentyloxy-4-methoxyphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46424838
1-[5-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]-2-pyridinyl]piperidine-3-carboxamide
CID 55701006
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55797970
1-(5-methylthiophen-2-yl)sulfonyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 24641470
N-(4-methyl-2-pyridinyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46523339
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
N-(2-methyl-4-morpholin-4-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55615309
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24641452

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (CID 55526925) is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(N4CCCC4)c(C)c3)C2)s1.
What is the InChIKey of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is AOEMJNIVSLGKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-16-14-19(8-9-20(16)24-11-3-4-12-24)23-22(26)18-6-5-13-25(15-18)30(27,28)21-10-7-17(2)29-21/h7-10,14,18H,3-6,11-13,15H2,1-2H3,(H,23,26).
What are the key properties of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 447.63 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 55526925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).