2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H26F3N5O2S — CID 52949785

IUPAC2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN(CC)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIInChI=1S/C20H26F3N5O2S/c1-3-27(4-2)9-12-10-28(26-17(12)20(21,22)23)11-15(29)25-19-16(18(24)30)13-7-5-6-8-14(13)31-19/h10H,3-9,11H2,1-2H3,(H2,24,30)(H,25,29)
InChIKeyMEXAIEAJJBGPIW-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.42
Rot. Bonds8

About 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 52949785) has the molecular formula C20H26F3N5O2S and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID52949785
Molecular FormulaC20H26F3N5O2S
Molecular Weight457.52 g/mol
Exact Mass457.18
IUPAC Name2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN(CC)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIInChI=1S/C20H26F3N5O2S/c1-3-27(4-2)9-12-10-28(26-17(12)20(21,22)23)11-15(29)25-19-16(18(24)30)13-7-5-6-8-14(13)31-19/h10H,3-9,11H2,1-2H3,(H2,24,30)(H,25,29)
InChIKeyMEXAIEAJJBGPIW-UHFFFAOYSA-N
XLogP3.42
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 52949785) is 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCN(CC)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MEXAIEAJJBGPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O2S/c1-3-27(4-2)9-12-10-28(26-17(12)20(21,22)23)11-15(29)25-19-16(18(24)30)13-7-5-6-8-14(13)31-19/h10H,3-9,11H2,1-2H3,(H2,24,30)(H,25,29).
What are the key properties of 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 457.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(diethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 52949785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).