N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C21H27N3O3S2 — CID 2126365

IUPACN-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1CN1CCN(S(=O)(=O)c3ccccc3)CC1)CCCC2
InChIInChI=1S/C21H27N3O3S2/c1-16(25)22-21-19(18-9-5-6-10-20(18)28-21)15-23-11-13-24(14-12-23)29(26,27)17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-15H2,1H3,(H,22,25)
InChIKeyYASPGJLRVQHKKK-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.09
Rot. Bonds5

About N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 2126365) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID2126365
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC NameN-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1CN1CCN(S(=O)(=O)c3ccccc3)CC1)CCCC2
InChIInChI=1S/C21H27N3O3S2/c1-16(25)22-21-19(18-9-5-6-10-20(18)28-21)15-23-11-13-24(14-12-23)29(26,27)17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-15H2,1H3,(H,22,25)
InChIKeyYASPGJLRVQHKKK-UHFFFAOYSA-N
XLogP3.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide
CID 1033407
N-{3-[(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}acetamide
CID 1281755
N-{3-[morpholin-4-yl(phenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}acetamide
CID 4395995
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-3-(benzenesulfonyl)propanamide
CID 7189699
2-[[3-(4-Methylpiperazin-1-yl)sulfonylbenzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2431454
N-(3-methyl-1-benzothiophen-2-yl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 66907634
N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)-2-tosylacetamide
CID 7543767
N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]acetamide
CID 2104291
N-[3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]acetamide
CID 2384045
N-(3-{(3-fluorophenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4,5,6,7-tetrahydro-1-benzothien-2-yl)acetamide
CID 16195109
N-(3-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide
CID 46925872
Nitd-688
CID 146279852

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 2126365) is N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1CN1CCN(S(=O)(=O)c3ccccc3)CC1)CCCC2.
What is the InChIKey of N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is YASPGJLRVQHKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-16(25)22-21-19(18-9-5-6-10-20(18)28-21)15-23-11-13-24(14-12-23)29(26,27)17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-15H2,1H3,(H,22,25).
What are the key properties of N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 433.60 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 2126365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).