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

C24H25NO3S — CID 44589920

IUPACN-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(Cc1ccccc1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C24H25NO3S/c26-23(21-17-29-22-9-5-4-8-20(21)22)25(16-18-6-2-1-3-7-18)19-10-12-24(13-11-19)27-14-15-28-24/h1-9,17,19H,10-16H2
InChIKeyUGAGGRBTZIFCOZ-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.23
Rot. Bonds4

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

N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (PubChem CID 44589920) has the molecular formula C24H25NO3S and a molecular weight of 407.53 g/mol. Its IUPAC name is N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
PubChem CID44589920
Molecular FormulaC24H25NO3S
Molecular Weight407.53 g/mol
Exact Mass407.16
IUPAC NameN-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
SMILESO=C(c1csc2ccccc12)N(Cc1ccccc1)C1CCC2(CC1)OCCO2
InChIInChI=1S/C24H25NO3S/c26-23(21-17-29-22-9-5-4-8-20(21)22)25(16-18-6-2-1-3-7-18)19-10-12-24(13-11-19)27-14-15-28-24/h1-9,17,19H,10-16H2
InChIKeyUGAGGRBTZIFCOZ-UHFFFAOYSA-N
XLogP5.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide (CID 44589920) is N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is O=C(c1csc2ccccc12)N(Cc1ccccc1)C1CCC2(CC1)OCCO2.
What is the InChIKey of N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
The InChIKey is UGAGGRBTZIFCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c26-23(21-17-29-22-9-5-4-8-20(21)22)25(16-18-6-2-1-3-7-18)19-10-12-24(13-11-19)27-14-15-28-24/h1-9,17,19H,10-16H2.
What are the key properties of N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide?
N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide has a molecular weight of 407.53 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 44589920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).