3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide

C24H33N3O2S — CID 98126412

IUPAC3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
SMILESCC(=O)NCC1CCC(c2c(C(=O)NC3CCN(C)CC3)sc3ccccc23)CC1
InChIInChI=1S/C24H33N3O2S/c1-16(28)25-15-17-7-9-18(10-8-17)22-20-5-3-4-6-21(20)30-23(22)24(29)26-19-11-13-27(2)14-12-19/h3-6,17-19H,7-15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyQEEUTTDEIRXVJW-UHFFFAOYSA-N
MW427.61 g/mol
LogP4.14
Rot. Bonds5

About 3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide

3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 98126412) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID98126412
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
SMILESCC(=O)NCC1CCC(c2c(C(=O)NC3CCN(C)CC3)sc3ccccc23)CC1
InChIInChI=1S/C24H33N3O2S/c1-16(28)25-15-17-7-9-18(10-8-17)22-20-5-3-4-6-21(20)30-23(22)24(29)26-19-11-13-27(2)14-12-19/h3-6,17-19H,7-15H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyQEEUTTDEIRXVJW-UHFFFAOYSA-N
XLogP4.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide (CID 98126412) is 3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide is CC(=O)NCC1CCC(c2c(C(=O)NC3CCN(C)CC3)sc3ccccc23)CC1.
What is the InChIKey of 3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is QEEUTTDEIRXVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-16(28)25-15-17-7-9-18(10-8-17)22-20-5-3-4-6-21(20)30-23(22)24(29)26-19-11-13-27(2)14-12-19/h3-6,17-19H,7-15H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide?
3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 427.61 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(acetamidomethyl)cyclohexyl]-N-(1-methylpiperidin-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 98126412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).