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

C27H30ClNO3S — CID 44589921

IUPACN-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESCC(C)(CN(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClNO3S/c1-26(2,19-7-9-20(28)10-8-19)18-29(21-11-13-27(14-12-21)31-15-16-32-27)25(30)23-17-33-24-6-4-3-5-22(23)24/h3-10,17,21H,11-16,18H2,1-2H3
InChIKeyQOZBJOZYLSHBRL-UHFFFAOYSA-N
MW484.06 g/mol
LogP6.66
Rot. Bonds5

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

N-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (PubChem CID 44589921) has the molecular formula C27H30ClNO3S and a molecular weight of 484.06 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
PubChem CID44589921
Molecular FormulaC27H30ClNO3S
Molecular Weight484.06 g/mol
Exact Mass483.16
IUPAC NameN-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESCC(C)(CN(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClNO3S/c1-26(2,19-7-9-20(28)10-8-19)18-29(21-11-13-27(14-12-21)31-15-16-32-27)25(30)23-17-33-24-6-4-3-5-22(23)24/h3-10,17,21H,11-16,18H2,1-2H3
InChIKeyQOZBJOZYLSHBRL-UHFFFAOYSA-N
XLogP6.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.06
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(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
cis-N-(4-chlorophenethyl)-N-(1-oxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589743
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)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (CID 44589921) is N-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is CC(C)(CN(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is QOZBJOZYLSHBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO3S/c1-26(2,19-7-9-20(28)10-8-19)18-29(21-11-13-27(14-12-21)31-15-16-32-27)25(30)23-17-33-24-6-4-3-5-22(23)24/h3-10,17,21H,11-16,18H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
N-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 484.06 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-methylpropyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).