2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride

C22H31ClN2OS — CID 18607188

IUPAC2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCCC1.Cl
InChIInChI=1S/C22H30N2OS.ClH/c1-23(19-9-3-4-10-20(19)24-13-5-2-6-14-24)22(25)16-17-8-7-11-21-18(17)12-15-26-21;/h7-8,11-12,15,19-20H,2-6,9-10,13-14,16H2,1H3;1H/t19-,20-;/m1./s1
InChIKeyAIMUWHRXBWHERH-GZJHNZOKSA-N
MW407.02 g/mol
LogP5.12
Rot. Bonds4

About 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride

2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride (PubChem CID 18607188) has the molecular formula C22H31ClN2OS and a molecular weight of 407.02 g/mol. Its IUPAC name is 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride
PubChem CID18607188
Molecular FormulaC22H31ClN2OS
Molecular Weight407.02 g/mol
Exact Mass406.18
IUPAC Name2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCCC1.Cl
InChIInChI=1S/C22H30N2OS.ClH/c1-23(19-9-3-4-10-20(19)24-13-5-2-6-14-24)22(25)16-17-8-7-11-21-18(17)12-15-26-21;/h7-8,11-12,15,19-20H,2-6,9-10,13-14,16H2,1H3;1H/t19-,20-;/m1./s1
InChIKeyAIMUWHRXBWHERH-GZJHNZOKSA-N
XLogP5.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.02
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride (CID 18607188) is 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride is CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCCC1.Cl.
What is the InChIKey of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride?
The InChIKey is AIMUWHRXBWHERH-GZJHNZOKSA-N. The full InChI is InChI=1S/C22H30N2OS.ClH/c1-23(19-9-3-4-10-20(19)24-13-5-2-6-14-24)22(25)16-17-8-7-11-21-18(17)12-15-26-21;/h7-8,11-12,15,19-20H,2-6,9-10,13-14,16H2,1H3;1H/t19-,20-;/m1./s1.
What are the key properties of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride?
2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride has a molecular weight of 407.02 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 18607188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).