N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide

C21H27N3O3S — CID 86965609

IUPACN-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCOc1ccccc1N1CCCC(NC(=O)CCCNC(=O)c2cccs2)C1
InChIInChI=1S/C21H27N3O3S/c1-27-18-9-3-2-8-17(18)24-13-5-7-16(15-24)23-20(25)11-4-12-22-21(26)19-10-6-14-28-19/h2-3,6,8-10,14,16H,4-5,7,11-13,15H2,1H3,(H,22,26)(H,23,25)
InChIKeyPMKJWOAZSYLNSF-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.05
Rot. Bonds8

About N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 86965609) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID86965609
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCOc1ccccc1N1CCCC(NC(=O)CCCNC(=O)c2cccs2)C1
InChIInChI=1S/C21H27N3O3S/c1-27-18-9-3-2-8-17(18)24-13-5-7-16(15-24)23-20(25)11-4-12-22-21(26)19-10-6-14-28-19/h2-3,6,8-10,14,16H,4-5,7,11-13,15H2,1H3,(H,22,26)(H,23,25)
InChIKeyPMKJWOAZSYLNSF-UHFFFAOYSA-N
XLogP3.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]propanamide
CID 86965679
N-[4-(cyclopropylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180198
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 10248783
N-[1-(2-methoxyphenyl)piperidin-3-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 86965741
2-cyclohexyl-N-[1-(2-methoxyphenyl)piperidin-3-yl]acetamide
CID 86965524
N-[4-[2-(azepan-1-yl)anilino]-4-oxobutyl]thiophene-2-carboxamide
CID 24660506
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 10617524
N-[1-(2-methoxyphenyl)piperidin-3-yl]-3,4-dimethylbenzamide
CID 86965644
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-(4-methylphenoxy)acetamide
CID 86965648
2-(3-chlorophenyl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]acetamide
CID 86965513
3-chloro-N-[2-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-2-oxoethyl]benzamide
CID 86966299
2-(2-fluorophenyl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methylpropanamide
CID 86965751

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide (CID 86965609) is N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide is COc1ccccc1N1CCCC(NC(=O)CCCNC(=O)c2cccs2)C1.
What is the InChIKey of N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is PMKJWOAZSYLNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-27-18-9-3-2-8-17(18)24-13-5-7-16(15-24)23-20(25)11-4-12-22-21(26)19-10-6-14-28-19/h2-3,6,8-10,14,16H,4-5,7,11-13,15H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(2-methoxyphenyl)piperidin-3-yl]amino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 86965609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).