1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

C23H28N3O3S+ — CID 7987134

IUPAC1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CC1
InChIInChI=1S/C23H27N3O3S/c24-22(29)16-10-12-26(13-11-16)14-19(27)25-23-20(17-8-4-5-9-18(17)30-23)21(28)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,24,29)(H,25,27)/p+1
InChIKeyZZZGWQJWJVECTJ-UHFFFAOYSA-O
MW426.56 g/mol
LogP1.58
Rot. Bonds6

About 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 7987134) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID7987134
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CC1
InChIInChI=1S/C23H27N3O3S/c24-22(29)16-10-12-26(13-11-16)14-19(27)25-23-20(17-8-4-5-9-18(17)30-23)21(28)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,24,29)(H,25,27)/p+1
InChIKeyZZZGWQJWJVECTJ-UHFFFAOYSA-O
XLogP1.58
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide with MolForge

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Related Compounds

2-amino-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 131853705
N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 7390857
methyl 2-[[2-(4-benzylpiperidin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2559998
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410
2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8547349
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 11940916
2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6988717
2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3680344
2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8759635
2-[[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772064

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 7987134) is 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+](CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CC1.
What is the InChIKey of 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is ZZZGWQJWJVECTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3S/c24-22(29)16-10-12-26(13-11-16)14-19(27)25-23-20(17-8-4-5-9-18(17)30-23)21(28)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H2,24,29)(H,25,27)/p+1.
What are the key properties of 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 7987134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).