N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide

C24H27N3O2S — CID 3241427

IUPACN-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1
InChIInChI=1S/C24H27N3O2S/c1-18-4-6-19(7-5-18)8-12-25-23(28)20-9-15-27(16-10-20)24(29)22-21(11-17-30-22)26-13-2-3-14-26/h2-7,11,13-14,17,20H,8-10,12,15-16H2,1H3,(H,25,28)
InChIKeyITIAMQIVKAYUNF-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.06
Rot. Bonds6

About N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide

N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 3241427) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
PubChem CID3241427
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1
InChIInChI=1S/C24H27N3O2S/c1-18-4-6-19(7-5-18)8-12-25-23(28)20-9-15-27(16-10-20)24(29)22-21(11-17-30-22)26-13-2-3-14-26/h2-7,11,13-14,17,20H,8-10,12,15-16H2,1H3,(H,25,28)
InChIKeyITIAMQIVKAYUNF-UHFFFAOYSA-N
XLogP4.06
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide (CID 3241427) is N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide is Cc1ccc(CCNC(=O)C2CCN(C(=O)c3sccc3-n3cccc3)CC2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is ITIAMQIVKAYUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-18-4-6-19(7-5-18)8-12-25-23(28)20-9-15-27(16-10-20)24(29)22-21(11-17-30-22)26-13-2-3-14-26/h2-7,11,13-14,17,20H,8-10,12,15-16H2,1H3,(H,25,28).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 3241427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).