3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

C19H26N2OS — CID 66509293

IUPAC3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1sc2ccccc2c1C1CCC(CN)CC1
InChIInChI=1S/C19H26N2OS/c1-12(2)21-19(22)18-17(14-9-7-13(11-20)8-10-14)15-5-3-4-6-16(15)23-18/h3-6,12-14H,7-11,20H2,1-2H3,(H,21,22)
InChIKeyAYNJLMVJFJIIRO-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.27
Rot. Bonds4

About 3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 66509293) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
PubChem CID66509293
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
SMILESCC(C)NC(=O)c1sc2ccccc2c1C1CCC(CN)CC1
InChIInChI=1S/C19H26N2OS/c1-12(2)21-19(22)18-17(14-9-7-13(11-20)8-10-14)15-5-3-4-6-16(15)23-18/h3-6,12-14H,7-11,20H2,1-2H3,(H,21,22)
InChIKeyAYNJLMVJFJIIRO-UHFFFAOYSA-N
XLogP4.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 66509293) is 3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is CC(C)NC(=O)c1sc2ccccc2c1C1CCC(CN)CC1.
What is the InChIKey of 3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
The InChIKey is AYNJLMVJFJIIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-12(2)21-19(22)18-17(14-9-7-13(11-20)8-10-14)15-5-3-4-6-16(15)23-18/h3-6,12-14H,7-11,20H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?
3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 330.50 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)cyclohexyl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 66509293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).