N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide

C30H27ClF2N2O2S — CID 44589630

IUPACN-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide
SMILESO=C(Cc1ccc(F)cc1F)N1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C30H27ClF2N2O2S/c31-22-8-5-20(6-9-22)11-16-35(30(37)26-19-38-28-4-2-1-3-25(26)28)24-12-14-34(15-13-24)29(36)17-21-7-10-23(32)18-27(21)33/h1-10,18-19,24H,11-17H2
InChIKeyICYJEHBOJRXGOQ-UHFFFAOYSA-N
MW553.07 g/mol
LogP6.75
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide (PubChem CID 44589630) has the molecular formula C30H27ClF2N2O2S and a molecular weight of 553.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide
PubChem CID44589630
Molecular FormulaC30H27ClF2N2O2S
Molecular Weight553.07 g/mol
Exact Mass552.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide
SMILESO=C(Cc1ccc(F)cc1F)N1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C30H27ClF2N2O2S/c31-22-8-5-20(6-9-22)11-16-35(30(37)26-19-38-28-4-2-1-3-25(26)28)24-12-14-34(15-13-24)29(36)17-21-7-10-23(32)18-27(21)33/h1-10,18-19,24H,11-17H2
InChIKeyICYJEHBOJRXGOQ-UHFFFAOYSA-N
XLogP6.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
cis-N-(4-chlorophenethyl)-N-(4-hydroxycyclohexyl)benzo[b]thiophene-3-carboxamide
CID 44589669
4-[(Benzo[b]thien-3-ylcarbonyl)[2-(4-chlorophenyl)ethyl]amino]-N-(2,4-difluorophenyl)-1-piperidinecarboxamide
CID 44593654
[4-[1-[3-Chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 49763868
1-(1-benzothiophene-3-carbonyl)-N-[(4-chlorophenyl)methyl]-N,2-dimethylazetidine-2-carboxamide
CID 68175951
3-chloro-6-fluoro-N-methyl-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 2335634
N-(4-{4-[(4-chlorophenyl)phenylmethyl)piperazin-1-yl]butyl}benzo[b]thiophen-2-carboxamide
CID 44436727
4-(4-chlorophenyl)-N-[4-[4-(2-methylphenyl)piperidin-1-yl]cyclohexyl]thiophene-2-carboxamide
CID 44525823
N-(4-chlorophenethyl)-N-(1-(2,4-difluorophenethyl)piperidin-4-yl)benzo[b]thiophene-3-carboxamide
CID 44589666
N-(4-chlorophenethyl)-N-(4-oxocyclohexyl)benzo[b]thiophene-3-carboxamide
CID 44589668
N-(4-chlorophenethyl)-N-cyclohexylbenzo[b]thiophene-3-carboxamide
CID 44589707
N-benzyl-N-(4-chlorophenethyl)benzo[b]thiophene-3-carboxamide
CID 44589742

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide (CID 44589630) is N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide is O=C(Cc1ccc(F)cc1F)N1CCC(N(CCc2ccc(Cl)cc2)C(=O)c2csc3ccccc23)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is ICYJEHBOJRXGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N2O2S/c31-22-8-5-20(6-9-22)11-16-35(30(37)26-19-38-28-4-2-1-3-25(26)28)24-12-14-34(15-13-24)29(36)17-21-7-10-23(32)18-27(21)33/h1-10,18-19,24H,11-17H2.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 553.07 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).