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

C25H26ClNO3S — CID 44589864

IUPACN-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCc1ccccc1Cl)C1CCC2(CC1)OCCO2
InChIInChI=1S/C25H26ClNO3S/c26-22-7-3-1-5-18(22)11-14-27(19-9-12-25(13-10-19)29-15-16-30-25)24(28)21-17-31-23-8-4-2-6-20(21)23/h1-8,17,19H,9-16H2
InChIKeyJPDLNRNPIGJAOY-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.93
Rot. Bonds5

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

N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (PubChem CID 44589864) has the molecular formula C25H26ClNO3S and a molecular weight of 456.01 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
PubChem CID44589864
Molecular FormulaC25H26ClNO3S
Molecular Weight456.01 g/mol
Exact Mass455.13
IUPAC NameN-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(CCc1ccccc1Cl)C1CCC2(CC1)OCCO2
InChIInChI=1S/C25H26ClNO3S/c26-22-7-3-1-5-18(22)11-14-27(19-9-12-25(13-10-19)29-15-16-30-25)24(28)21-17-31-23-8-4-2-6-20(21)23/h1-8,17,19H,9-16H2
InChIKeyJPDLNRNPIGJAOY-UHFFFAOYSA-N
XLogP5.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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
cis-N-(4-chlorophenethyl)-N-(1-oxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589743
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
N-(2-(4-chlorophenyl)-2-methylpropyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589921
ethyl 2-(N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamido)-3-(4-chlorophenyl)propanoate
CID 44589976

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (CID 44589864) is N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is O=C(c1csc2ccccc12)N(CCc1ccccc1Cl)C1CCC2(CC1)OCCO2.
What is the InChIKey of N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is JPDLNRNPIGJAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3S/c26-22-7-3-1-5-18(22)11-14-27(19-9-12-25(13-10-19)29-15-16-30-25)24(28)21-17-31-23-8-4-2-6-20(21)23/h1-8,17,19H,9-16H2.
What are the key properties of N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 456.01 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)ethyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).