4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide

C29H26ClF2N3O2S — CID 44593654

IUPAC4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C29H26ClF2N3O2S/c30-20-7-5-19(6-8-20)11-16-35(28(36)24-18-38-27-4-2-1-3-23(24)27)22-12-14-34(15-13-22)29(37)33-26-10-9-21(31)17-25(26)32/h1-10,17-18,22H,11-16H2,(H,33,37)
InChIKeyUMERSEDFPNHLEN-UHFFFAOYSA-N
MW554.06 g/mol
LogP7.21
Rot. Bonds6

About 4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide

4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide (PubChem CID 44593654) has the molecular formula C29H26ClF2N3O2S and a molecular weight of 554.06 g/mol. Its IUPAC name is 4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide
PubChem CID44593654
Molecular FormulaC29H26ClF2N3O2S
Molecular Weight554.06 g/mol
Exact Mass553.14
IUPAC Name4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C29H26ClF2N3O2S/c30-20-7-5-19(6-8-20)11-16-35(28(36)24-18-38-27-4-2-1-3-23(24)27)22-12-14-34(15-13-22)29(37)33-26-10-9-21(31)17-25(26)32/h1-10,17-18,22H,11-16H2,(H,33,37)
InChIKeyUMERSEDFPNHLEN-UHFFFAOYSA-N
XLogP7.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-Chloro-1-benzothien-2-yl)carbonyl]-4-(4-fluorophenyl)piperazine
CID 1326252
4-(4-Chlorophenyl)-6-[(2-fluorophenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7)-diene-3,5-dione
CID 15989327
3-chloro-N-({4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]phenyl}carbamothioyl)-1-benzothiophene-2-carboxamide
CID 1619825
6-chloro-N-((1R,2S)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclohexyl)benzo[b]thiophene-2-carboxamide
CID 11306712
3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1243558
1-[(3-Chloro-6-fluoro-1-benzothien-2-yl)carbonyl]-4-phenylpiperazine
CID 2139584
1-(3-chlorobenzyl)-3-(4-fluorobenzyl)[1]benzothieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 15988585
2-[3-(2-chlorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N-cyclohexylacetamide
CID 16009695
3-(2-chlorophenyl)-1-(2-fluorobenzyl)[1]benzothieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 16009718
2-[3-(3-chlorophenyl)-2,4-dioxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-1(2H)-yl]-N-cyclohexylacetamide
CID 16009754
N-(4-chlorophenethyl)-N-(1-(2-(2,4-difluorophenyl)acetyl)piperidin-4-yl)benzo[b]thiophene-3-carboxamide
CID 44589630
N-(4-chlorophenethyl)-N-(1-(2,4-difluorophenethyl)piperidin-4-yl)benzo[b]thiophene-3-carboxamide
CID 44589666

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide (CID 44593654) is 4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide is O=C(Nc1ccc(F)cc1F)N1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1.
What is the InChIKey of 4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is UMERSEDFPNHLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N3O2S/c30-20-7-5-19(6-8-20)11-16-35(28(36)24-18-38-27-4-2-1-3-23(24)27)22-12-14-34(15-13-22)29(37)33-26-10-9-21(31)17-25(26)32/h1-10,17-18,22H,11-16H2,(H,33,37).
What are the key properties of 4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide?
4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 554.06 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzothiophene-3-carbonyl-[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 44593654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).