2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H28N4O2S — CID 2229675

IUPAC2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)CC1
InChIInChI=1S/C22H28N4O2S/c1-25-11-13-26(14-12-25)15-19(27)24-22-20(17-9-5-6-10-18(17)29-22)21(28)23-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3,(H,23,28)(H,24,27)
InChIKeyXVRCENLNEKOPCO-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.07
Rot. Bonds5

About 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2229675) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2229675
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)CC1
InChIInChI=1S/C22H28N4O2S/c1-25-11-13-26(14-12-25)15-19(27)24-22-20(17-9-5-6-10-18(17)29-22)21(28)23-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3,(H,23,28)(H,24,27)
InChIKeyXVRCENLNEKOPCO-UHFFFAOYSA-N
XLogP3.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
2-(3-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 690904
2-((4-(1,1-Dimethylethyl)benzoyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxamide
CID 984977
(4-Phenylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685850
N-(3-Benzoyl-5-methyl-thiophen-2-yl)-2-diethylamino-acetamide
CID 857635
N-(2-hydroxyethyl)-N-methyl-2-[(phenylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1111969
2-(diethylamino)-N-[4,5-dimethyl-3-(4-methylbenzoyl)thiophen-2-yl]acetamide
CID 1442554
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 724147
N-(3-Benzoyl-4,5-dimethyl-thiophen-2-yl)-2-morpholin-4-yl-acetamide
CID 1358927
2-benzamido-N-(2-ethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1659787
N-phenyl-2-[(phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3119669
2-(4-Acetylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 3392650

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2229675) is 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN1CCN(CC(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCCC3)CC1.
What is the InChIKey of 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XVRCENLNEKOPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-25-11-13-26(14-12-25)15-19(27)24-22-20(17-9-5-6-10-18(17)29-22)21(28)23-16-7-3-2-4-8-16/h2-4,7-8H,5-6,9-15H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2229675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).