N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide

C26H28ClNO2S — CID 44589743

IUPACN-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CCCO2)CC1
InChIInChI=1S/C26H28ClNO2S/c27-20-8-6-19(7-9-20)12-16-28(21-10-14-26(15-11-21)13-3-17-30-26)25(29)23-18-31-24-5-2-1-4-22(23)24/h1-2,4-9,18,21H,3,10-17H2
InChIKeyXWVMLKKVRJEPAU-UHFFFAOYSA-N
MW454.04 g/mol
LogP6.73
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (PubChem CID 44589743) has the molecular formula C26H28ClNO2S and a molecular weight of 454.04 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
PubChem CID44589743
Molecular FormulaC26H28ClNO2S
Molecular Weight454.04 g/mol
Exact Mass453.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CCCO2)CC1
InChIInChI=1S/C26H28ClNO2S/c27-20-8-6-19(7-9-20)12-16-28(21-10-14-26(15-11-21)13-3-17-30-26)25(29)23-18-31-24-5-2-1-4-22(23)24/h1-2,4-9,18,21H,3,10-17H2
InChIKeyXWVMLKKVRJEPAU-UHFFFAOYSA-N
XLogP6.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-N-(4-chlorophenethyl)-N-(4-hydroxycyclohexyl)benzo[b]thiophene-3-carboxamide
CID 44589669
Methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate
CID 44581482
N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
CID 44581545
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
CID 44581546
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-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589704
N-(4-chlorophenethyl)-N-cyclohexylbenzo[b]thiophene-3-carboxamide
CID 44589707
N-benzyl-N-(4-chlorophenethyl)benzo[b]thiophene-3-carboxamide
CID 44589742
N-(2-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589864
N-(2-(4-chlorophenyl)propyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589865
N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589920

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (CID 44589743) is N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is O=C(c1csc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CCCO2)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is XWVMLKKVRJEPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO2S/c27-20-8-6-19(7-9-20)12-16-28(21-10-14-26(15-11-21)13-3-17-30-26)25(29)23-18-31-24-5-2-1-4-22(23)24/h1-2,4-9,18,21H,3,10-17H2.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-N-(1-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 454.04 g/mol, XLogP of 6.73, 5 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-oxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).