N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide

C18H26N4OS — CID 2998024

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide
SMILESCCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1
InChIInChI=1S/C18H26N4OS/c1-3-21-6-8-22(9-7-21)12-17(23)20-18-15(11-19)14-5-4-13(2)10-16(14)24-18/h13H,3-10,12H2,1-2H3,(H,20,23)
InChIKeyNWBQZFLOWPDTGP-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.32
Rot. Bonds4

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide (PubChem CID 2998024) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide
PubChem CID2998024
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide
SMILESCCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1
InChIInChI=1S/C18H26N4OS/c1-3-21-6-8-22(9-7-21)12-17(23)20-18-15(11-19)14-5-4-13(2)10-16(14)24-18/h13H,3-10,12H2,1-2H3,(H,20,23)
InChIKeyNWBQZFLOWPDTGP-UHFFFAOYSA-N
XLogP2.32
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide with MolForge

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Related Compounds

hGCGR antagonist
CID 619101
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 290230
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-piperidin-1-ylacetamide
CID 705148
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 730298
N-{3-[(4-methylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}acetamide
CID 1281755
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-(4-methyl-1-piperazinyl)acetamide
CID 2976035
2-[[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4968667
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-piperidin-1-ylacetamide
CID 701963
ethyl 3-cyano-2-{[2-(diethylamino)acetyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2816595
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 657966
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3-methylbutanamide
CID 800118
N-(3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)propionamide
CID 810647

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide (CID 2998024) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide is CCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C)C3)CC1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide?
The InChIKey is NWBQZFLOWPDTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-3-21-6-8-22(9-7-21)12-17(23)20-18-15(11-19)14-5-4-13(2)10-16(14)24-18/h13H,3-10,12H2,1-2H3,(H,20,23).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide has a molecular weight of 346.50 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-ethylpiperazin-1-yl)acetamide is sourced from PubChem (CID 2998024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).