N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H30N4O2S+2 — CID 7746094

IUPACN-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CC[NH2+]CC2)sc2c1CCCC2
InChIInChI=1S/C22H28N4O2S/c1-15-6-2-4-8-17(15)24-21(28)20-16-7-3-5-9-18(16)29-22(20)25-19(27)14-26-12-10-23-11-13-26/h2,4,6,8,23H,3,5,7,9-14H2,1H3,(H,24,28)(H,25,27)/p+2
InChIKeyQHBPTGIVKKBWSZ-UHFFFAOYSA-P
MW414.58 g/mol
LogP0.59
Rot. Bonds5

About N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7746094) has the molecular formula C22H30N4O2S+2 and a molecular weight of 414.58 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7746094
Molecular FormulaC22H30N4O2S+2
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC NameN-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CC[NH2+]CC2)sc2c1CCCC2
InChIInChI=1S/C22H28N4O2S/c1-15-6-2-4-8-17(15)24-21(28)20-16-7-3-5-9-18(16)29-22(20)25-19(27)14-26-12-10-23-11-13-26/h2,4,6,8,23H,3,5,7,9-14H2,1H3,(H,24,28)(H,25,27)/p+2
InChIKeyQHBPTGIVKKBWSZ-UHFFFAOYSA-P
XLogP0.59
TPSA79.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
5-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377377
N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1202853
N-benzyl-2-[(2-piperidin-1-ium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7472974
(1S,6S)-6-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528421
1-[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7987134
methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2685095
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
ethyl 2-[[2-(4-ethylpiperazine-1,4-diium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3524869

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7746094) is N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CC[NH2+]CC2)sc2c1CCCC2.
What is the InChIKey of N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QHBPTGIVKKBWSZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H28N4O2S/c1-15-6-2-4-8-17(15)24-21(28)20-16-7-3-5-9-18(16)29-22(20)25-19(27)14-26-12-10-23-11-13-26/h2,4,6,8,23H,3,5,7,9-14H2,1H3,(H,24,28)(H,25,27)/p+2.
What are the key properties of N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7746094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).