1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one

C25H32N2O2S — CID 110083823

IUPAC1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1
InChIInChI=1S/C25H32N2O2S/c1-2-6-23(28)26-16-12-25(13-17-26,24(29)27-14-3-4-15-27)19-20-8-10-21(11-9-20)22-7-5-18-30-22/h5,7-11,18H,2-4,6,12-17,19H2,1H3
InChIKeyBYXSVNNWSABULV-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.99
Rot. Bonds6

About 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one

1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one (PubChem CID 110083823) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one
PubChem CID110083823
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1
InChIInChI=1S/C25H32N2O2S/c1-2-6-23(28)26-16-12-25(13-17-26,24(29)27-14-3-4-15-27)19-20-8-10-21(11-9-20)22-7-5-18-30-22/h5,7-11,18H,2-4,6,12-17,19H2,1H3
InChIKeyBYXSVNNWSABULV-UHFFFAOYSA-N
XLogP4.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

(3S)-1-butanoyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586361
(3S)-1-butanoyl-N-methyl-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586365
1-pyrrolidin-1-yl-3-(4-thiophen-2-ylphenyl)propan-1-one
CID 155529982
(3S)-1-butanoyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92586379
N,N-dimethyl-1-propanoyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231225
1-butanoyl-N,N-dimethyl-3-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232249
1-(cyclohexanecarbonyl)-N-methyl-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083763
1-(cyclobutanecarbonyl)-N-ethyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231239
1-(2,2-dimethylpropanoyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083818
1-benzoyl-N-ethyl-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 155982857
1-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 124961191
N-ethyl-1-[(2S)-oxolane-2-carbonyl]-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 124946896

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one (CID 110083823) is 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1.
What is the InChIKey of 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one?
The InChIKey is BYXSVNNWSABULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-2-6-23(28)26-16-12-25(13-17-26,24(29)27-14-3-4-15-27)19-20-8-10-21(11-9-20)22-7-5-18-30-22/h5,7-11,18H,2-4,6,12-17,19H2,1H3.
What are the key properties of 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one?
1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one has a molecular weight of 424.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrrolidine-1-carbonyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110083823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).