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

C30H29ClF2N2OS — CID 44589666

IUPACN-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C30H29ClF2N2OS/c31-23-8-5-21(6-9-23)11-18-35(30(36)27-20-37-29-4-2-1-3-26(27)29)25-13-16-34(17-14-25)15-12-22-7-10-24(32)19-28(22)33/h1-10,19-20,25H,11-18H2
InChIKeyJLGPWMZDUCEJTA-UHFFFAOYSA-N
MW539.09 g/mol
LogP7.22
Rot. Bonds8

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

N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide (PubChem CID 44589666) has the molecular formula C30H29ClF2N2OS and a molecular weight of 539.09 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide
PubChem CID44589666
Molecular FormulaC30H29ClF2N2OS
Molecular Weight539.09 g/mol
Exact Mass538.17
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C30H29ClF2N2OS/c31-23-8-5-21(6-9-23)11-18-35(30(36)27-20-37-29-4-2-1-3-26(27)29)25-13-16-34(17-14-25)15-12-22-7-10-24(32)19-28(22)33/h1-10,19-20,25H,11-18H2
InChIKeyJLGPWMZDUCEJTA-UHFFFAOYSA-N
XLogP7.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.09
LogP ≤ 57.22
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-(2,4-difluorophenyl)acetyl)piperidin-4-yl)benzo[b]thiophene-3-carboxamide
CID 44589630
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)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide (CID 44589666) is N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide is O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCN(CCc2ccc(F)cc2F)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is JLGPWMZDUCEJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N2OS/c31-23-8-5-21(6-9-23)11-18-35(30(36)27-20-37-29-4-2-1-3-26(27)29)25-13-16-34(17-14-25)15-12-22-7-10-24(32)19-28(22)33/h1-10,19-20,25H,11-18H2.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-N-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 539.09 g/mol, XLogP of 7.22, 8 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)ethyl]piperidin-4-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).