3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide

C24H30N4O2S — CID 110260121

IUPAC3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1[nH]nc(C(=O)N2CCCCCC2Cc2c(C(=O)NC)sc3ccccc23)c1C
InChIInChI=1S/C24H30N4O2S/c1-4-19-15(2)21(27-26-19)24(30)28-13-9-5-6-10-16(28)14-18-17-11-7-8-12-20(17)31-22(18)23(29)25-3/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyJCWCGRKBOQDTQW-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.48
Rot. Bonds5

About 3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide

3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 110260121) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID110260121
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1[nH]nc(C(=O)N2CCCCCC2Cc2c(C(=O)NC)sc3ccccc23)c1C
InChIInChI=1S/C24H30N4O2S/c1-4-19-15(2)21(27-26-19)24(30)28-13-9-5-6-10-16(28)14-18-17-11-7-8-12-20(17)31-22(18)23(29)25-3/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyJCWCGRKBOQDTQW-UHFFFAOYSA-N
XLogP4.48
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 110260121) is 3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide is CCc1[nH]nc(C(=O)N2CCCCCC2Cc2c(C(=O)NC)sc3ccccc23)c1C.
What is the InChIKey of 3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is JCWCGRKBOQDTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-4-19-15(2)21(27-26-19)24(30)28-13-9-5-6-10-16(28)14-18-17-11-7-8-12-20(17)31-22(18)23(29)25-3/h7-8,11-12,16H,4-6,9-10,13-14H2,1-3H3,(H,25,29)(H,26,27).
What are the key properties of 3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 438.60 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110260121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).