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

C20H27ClN2OS — CID 45260001

IUPAC2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCl.O=C(Cc1cccc2sccc12)N[C@@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C20H26N2OS.ClH/c23-20(14-15-6-5-9-19-16(15)10-13-24-19)21-17-7-1-2-8-18(17)22-11-3-4-12-22;/h5-6,9-10,13,17-18H,1-4,7-8,11-12,14H2,(H,21,23);1H/t17-,18-;/m1./s1
InChIKeyZQBHJIPKEJQHCA-JAXOOIEVSA-N
MW378.97 g/mol
LogP4.39
Rot. Bonds4

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

2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (PubChem CID 45260001) has the molecular formula C20H27ClN2OS and a molecular weight of 378.97 g/mol. Its IUPAC name is 2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
PubChem CID45260001
Molecular FormulaC20H27ClN2OS
Molecular Weight378.97 g/mol
Exact Mass378.15
IUPAC Name2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCl.O=C(Cc1cccc2sccc12)N[C@@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C20H26N2OS.ClH/c23-20(14-15-6-5-9-19-16(15)10-13-24-19)21-17-7-1-2-8-18(17)22-11-3-4-12-22;/h5-6,9-10,13,17-18H,1-4,7-8,11-12,14H2,(H,21,23);1H/t17-,18-;/m1./s1
InChIKeyZQBHJIPKEJQHCA-JAXOOIEVSA-N
XLogP4.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.97
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 122115
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CID 10269517
CID 10269517
CID 13911081
CID 13911081
CID 13911083
CID 13911083
CID 13911090
CID 13911090
CID 18607188
CID 18607188
CID 18607196
CID 18607196
CID 18607198
CID 18607198
CID 44417118
CID 44417118
CID 44448431
CID 44448431
CID 45260036
CID 45260036
CID 45260403
CID 45260403

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (CID 45260001) is 2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is Cl.O=C(Cc1cccc2sccc12)N[C@@H]1CCCC[C@H]1N1CCCC1.
What is the InChIKey of 2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The InChIKey is ZQBHJIPKEJQHCA-JAXOOIEVSA-N. The full InChI is InChI=1S/C20H26N2OS.ClH/c23-20(14-15-6-5-9-19-16(15)10-13-24-19)21-17-7-1-2-8-18(17)22-11-3-4-12-22;/h5-6,9-10,13,17-18H,1-4,7-8,11-12,14H2,(H,21,23);1H/t17-,18-;/m1./s1.
What are the key properties of 2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride has a molecular weight of 378.97 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-4-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 45260001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).