N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide

C24H30N4O2S — CID 22199525

IUPACN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCCC1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4OC)CC3)c2C#N)C1
InChIInChI=1S/C24H30N4O2S/c1-3-17-8-9-18-19(15-25)24(31-22(18)14-17)26-23(29)16-27-10-12-28(13-11-27)20-6-4-5-7-21(20)30-2/h4-7,17H,3,8-14,16H2,1-2H3,(H,26,29)
InChIKeyPDQYPZWZPZPTHZ-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.90
Rot. Bonds6

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

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide (PubChem CID 22199525) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
PubChem CID22199525
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCCC1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4OC)CC3)c2C#N)C1
InChIInChI=1S/C24H30N4O2S/c1-3-17-8-9-18-19(15-25)24(31-22(18)14-17)26-23(29)16-27-10-12-28(13-11-27)20-6-4-5-7-21(20)30-2/h4-7,17H,3,8-14,16H2,1-2H3,(H,26,29)
InChIKeyPDQYPZWZPZPTHZ-UHFFFAOYSA-N
XLogP3.90
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22198340
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195663
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 22200655
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6363865
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 17282585
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dimethoxybenzamide
CID 4161377
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylpropanamide
CID 4626635
methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742614
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 7026922
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 40636738

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide (CID 22199525) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide is CCC1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4OC)CC3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
The InChIKey is PDQYPZWZPZPTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-3-17-8-9-18-19(15-25)24(31-22(18)14-17)26-23(29)16-27-10-12-28(13-11-27)20-6-4-5-7-21(20)30-2/h4-7,17H,3,8-14,16H2,1-2H3,(H,26,29).
What are the key properties of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide?
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide has a molecular weight of 438.60 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 22199525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).