2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C24H28N2O4S — CID 53188051

IUPAC2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1
InChIInChI=1S/C24H28N2O4S/c27-23(25-14-16-5-7-19-20(11-16)30-15-29-19)17-6-8-21-18(12-17)13-22(31-21)24(28)26-9-3-1-2-4-10-26/h5,7,11,13,17H,1-4,6,8-10,12,14-15H2,(H,25,27)
InChIKeyCTUAHPDPQGKRLZ-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.91
Rot. Bonds4

About 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 53188051) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID53188051
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1
InChIInChI=1S/C24H28N2O4S/c27-23(25-14-16-5-7-19-20(11-16)30-15-29-19)17-6-8-21-18(12-17)13-22(31-21)24(28)26-9-3-1-2-4-10-26/h5,7,11,13,17H,1-4,6,8-10,12,14-15H2,(H,25,27)
InChIKeyCTUAHPDPQGKRLZ-UHFFFAOYSA-N
XLogP3.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide with MolForge

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Related Compounds

(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108892
2-(piperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836454
(5S)-2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109142
2-(azepane-1-carbonyl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188044
(5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108804
(5R)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108803
(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108880
N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836483
(5S)-2-(azepane-1-carbonyl)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109146
(5R)-2-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108827
(5R)-N-(2-pyridin-4-ylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108931
(5R)-N-(3-methoxypropyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108913

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 53188051) is 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is CTUAHPDPQGKRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c27-23(25-14-16-5-7-19-20(11-16)30-15-29-19)17-6-8-21-18(12-17)13-22(31-21)24(28)26-9-3-1-2-4-10-26/h5,7,11,13,17H,1-4,6,8-10,12,14-15H2,(H,25,27).
What are the key properties of 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 53188051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).