N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C27H37N3O2S — CID 4556069

IUPACN-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCCC2CC)sc2c1CCCCC2
InChIInChI=1S/C27H37N3O2S/c1-3-19-12-8-9-15-22(19)28-26(32)25-21-14-6-5-7-16-23(21)33-27(25)29-24(31)18-30-17-11-10-13-20(30)4-2/h8-9,12,15,20H,3-7,10-11,13-14,16-18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyDVBZFHSOURXFBV-UHFFFAOYSA-N
MW467.68 g/mol
LogP6.03
Rot. Bonds7

About N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 4556069) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID4556069
Molecular FormulaC27H37N3O2S
Molecular Weight467.68 g/mol
Exact Mass467.26
IUPAC NameN-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCCC2CC)sc2c1CCCCC2
InChIInChI=1S/C27H37N3O2S/c1-3-19-12-8-9-15-22(19)28-26(32)25-21-14-6-5-7-16-23(21)33-27(25)29-24(31)18-30-17-11-10-13-20(30)4-2/h8-9,12,15,20H,3-7,10-11,13-14,16-18H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyDVBZFHSOURXFBV-UHFFFAOYSA-N
XLogP6.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875521
N-(2-ethylphenyl)-2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 7280562
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
N-[2-(aminomethyl)phenyl]-2-(2-ethylazepan-1-yl)acetamide
CID 104689093
N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
2-(2-ethylpiperidin-1-yl)-N-(2-methylphenyl)acetamide
CID 78787228
(6R)-6-tert-butyl-2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-N-(3-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51666950
(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51673225
2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3746120
N-(2-cyanophenyl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 43212873
N-(2-methoxyphenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3712293
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 4556069) is N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCCC2CC)sc2c1CCCCC2.
What is the InChIKey of N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is DVBZFHSOURXFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-3-19-12-8-9-15-22(19)28-26(32)25-21-14-6-5-7-16-23(21)33-27(25)29-24(31)18-30-17-11-10-13-20(30)4-2/h8-9,12,15,20H,3-7,10-11,13-14,16-18H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 467.68 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4556069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).