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

C26H28ClNO3S — CID 44589865

IUPACN-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESCC(CN(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClNO3S/c1-18(19-6-8-20(27)9-7-19)16-28(21-10-12-26(13-11-21)30-14-15-31-26)25(29)23-17-32-24-5-3-2-4-22(23)24/h2-9,17-18,21H,10-16H2,1H3
InChIKeyFPSHHIPLSDPHHZ-UHFFFAOYSA-N
MW470.03 g/mol
LogP6.49
Rot. Bonds5

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

N-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (PubChem CID 44589865) has the molecular formula C26H28ClNO3S and a molecular weight of 470.03 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
PubChem CID44589865
Molecular FormulaC26H28ClNO3S
Molecular Weight470.03 g/mol
Exact Mass469.15
IUPAC NameN-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESCC(CN(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClNO3S/c1-18(19-6-8-20(27)9-7-19)16-28(21-10-12-26(13-11-21)30-14-15-31-26)25(29)23-17-32-24-5-3-2-4-22(23)24/h2-9,17-18,21H,10-16H2,1H3
InChIKeyFPSHHIPLSDPHHZ-UHFFFAOYSA-N
XLogP6.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.03
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (CID 44589865) is N-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is CC(CN(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is FPSHHIPLSDPHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO3S/c1-18(19-6-8-20(27)9-7-19)16-28(21-10-12-26(13-11-21)30-14-15-31-26)25(29)23-17-32-24-5-3-2-4-22(23)24/h2-9,17-18,21H,10-16H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
N-[2-(4-chlorophenyl)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 470.03 g/mol, XLogP of 6.49, 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)propyl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).