N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide

C22H22ClN3O2S — CID 5308865

IUPACN-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIInChI=1S/C22H22ClN3O2S/c23-18-6-2-1-5-17(18)15-24-21(27)16-7-12-26(13-8-16)22(28)20-19(9-14-29-20)25-10-3-4-11-25/h1-6,9-11,14,16H,7-8,12-13,15H2,(H,24,27)
InChIKeyDBOBBVWGMSBOKE-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.36
Rot. Bonds5

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

N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 5308865) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
PubChem CID5308865
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC NameN-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIInChI=1S/C22H22ClN3O2S/c23-18-6-2-1-5-17(18)15-24-21(27)16-7-12-26(13-8-16)22(28)20-19(9-14-29-20)25-10-3-4-11-25/h1-6,9-11,14,16H,7-8,12-13,15H2,(H,24,27)
InChIKeyDBOBBVWGMSBOKE-UHFFFAOYSA-N
XLogP4.36
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolecarboxamide
CID 2742285
N-(4-chlorophenyl)-3-(pyridin-4-ylmethylsulfanyl)thiophene-2-carboxamide
CID 10021461
N-(4-chlorophenyl)-3-(pyridin-4-ylmethylamino)thiophene-2-carboxamide
CID 10291174
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(3-pyrrol-1-ylthiophen-2-yl)methanone
CID 42606221
US9670157, 8 2,5-Dimethyl-1-(5-pyridin-3-yl-thiophen-3-ylmethyl)-1H-pyrrole-3-carboxylic acid 4-aminomethyl-benzylamide
CID 90280284
2-chloro-N-{4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]phenyl}pyridine-3-carboxamide
CID 1048459
N-(4-methylbenzyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxamide
CID 3235766
N-[2-(4-methylphenyl)ethyl]-1-{[3-(1H-pyrrol-1-yl)thien-2-yl]carbonyl}piperidine-4-carboxamide
CID 3241427
N-[2-(4-chlorophenyl)ethyl]-1-{[3-(1H-pyrrol-1-yl)thien-2-yl]carbonyl}piperidine-4-carboxamide
CID 3242022
N-(4-chlorophenyl)-3-(1H-pyrrol-1-yl)-2-thiophenecarboxamide
CID 3289820
N'-(4-chlorobenzoyl)-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide
CID 3456946
N'-(3-chlorobenzoyl)-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide
CID 3775493

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide (CID 5308865) is N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide is O=C(NCc1ccccc1Cl)C1CCN(C(=O)c2sccc2-n2cccc2)CC1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is DBOBBVWGMSBOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-18-6-2-1-5-17(18)15-24-21(27)16-7-12-26(13-8-16)22(28)20-19(9-14-29-20)25-10-3-4-11-25/h1-6,9-11,14,16H,7-8,12-13,15H2,(H,24,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide?
N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 5308865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).