N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide

C20H30N4OS — CID 2976035

IUPACN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)CC1
InChIInChI=1S/C20H30N4OS/c1-20(2,3)14-5-6-15-16(12-21)19(26-17(15)11-14)22-18(25)13-24-9-7-23(4)8-10-24/h14H,5-11,13H2,1-4H3,(H,22,25)
InChIKeyQOFWJWJQVGMXES-UHFFFAOYSA-N
MW374.55 g/mol
LogP2.96
Rot. Bonds3

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 2976035) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID2976035
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC NameN-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)CC1
InChIInChI=1S/C20H30N4OS/c1-20(2,3)14-5-6-15-16(12-21)19(26-17(15)11-14)22-18(25)13-24-9-7-23(4)8-10-24/h14H,5-11,13H2,1-4H3,(H,22,25)
InChIKeyQOFWJWJQVGMXES-UHFFFAOYSA-N
XLogP2.96
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide (CID 2976035) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2sc3c(c2C#N)CCC(C(C)(C)C)C3)CC1.
What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is QOFWJWJQVGMXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-20(2,3)14-5-6-15-16(12-21)19(26-17(15)11-14)22-18(25)13-24-9-7-23(4)8-10-24/h14H,5-11,13H2,1-4H3,(H,22,25).
What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide?
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 374.55 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 2976035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).