2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

C21H29ClN2OS — CID 18607196

IUPAC2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1csc2ccccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIInChI=1S/C21H28N2OS.ClH/c1-22(18-9-3-4-10-19(18)23-12-6-7-13-23)21(24)14-16-15-25-20-11-5-2-8-17(16)20;/h2,5,8,11,15,18-19H,3-4,6-7,9-10,12-14H2,1H3;1H/t18-,19-;/m1./s1
InChIKeyPXMNFXCFJWBAAR-STYNFMPRSA-N
MW393.00 g/mol
LogP4.73
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (PubChem CID 18607196) has the molecular formula C21H29ClN2OS and a molecular weight of 393.00 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
PubChem CID18607196
Molecular FormulaC21H29ClN2OS
Molecular Weight393.00 g/mol
Exact Mass392.17
IUPAC Name2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1csc2ccccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIInChI=1S/C21H28N2OS.ClH/c1-22(18-9-3-4-10-19(18)23-12-6-7-13-23)21(24)14-16-15-25-20-11-5-2-8-17(16)20;/h2,5,8,11,15,18-19H,3-4,6-7,9-10,12-14H2,1H3;1H/t18-,19-;/m1./s1
InChIKeyPXMNFXCFJWBAAR-STYNFMPRSA-N
XLogP4.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.00
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride with MolForge

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Related Compounds

PD 117302
CID 122115
(2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10269517
2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 13911081
2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 13911083
2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-[cyclopropylmethyl(methyl)amino]cyclohexyl]-N-methylacetamide;hydrochloride
CID 13911090
2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-piperidin-1-ylcyclohexyl]acetamide;hydrochloride
CID 18607188
2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(prop-2-enyl)amino]cyclohexyl]acetamide;hydrochloride
CID 18607198
Ac-Phe-Orn-Pro-hle-Bta-Phe-NH2
CID 44417118
2-Benzo[b]thiophen-2-yl-1-[(R)-4-(pyrrolidine-1-carbonyl)-thiazolidin-3-yl]-ethanone
CID 10247989
2-(5-chloro-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 25067045
2-(1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448431
2-(5-methyl-1-benzothiophen-3-yl)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448469

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (CID 18607196) is 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is CN(C(=O)Cc1csc2ccccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The InChIKey is PXMNFXCFJWBAAR-STYNFMPRSA-N. The full InChI is InChI=1S/C21H28N2OS.ClH/c1-22(18-9-3-4-10-19(18)23-12-6-7-13-23)21(24)14-16-15-25-20-11-5-2-8-17(16)20;/h2,5,8,11,15,18-19H,3-4,6-7,9-10,12-14H2,1H3;1H/t18-,19-;/m1./s1.
What are the key properties of 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride has a molecular weight of 393.00 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 18607196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).