2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride

C22H31ClN2OS — CID 45260403

IUPAC2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride
SMILESCC(C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1cccc2sccc12.Cl
InChIInChI=1S/C22H30N2OS.ClH/c1-16(17-8-7-11-21-18(17)12-15-26-21)22(25)23(2)19-9-3-4-10-20(19)24-13-5-6-14-24;/h7-8,11-12,15-16,19-20H,3-6,9-10,13-14H2,1-2H3;1H/t16?,19-,20-;/m0./s1
InChIKeySUQKMUDGKJNIFL-XBEDPOHGSA-N
MW407.02 g/mol
LogP5.29
Rot. Bonds4

About 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride

2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride (PubChem CID 45260403) 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-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride
PubChem CID45260403
Molecular FormulaC22H31ClN2OS
Molecular Weight407.02 g/mol
Exact Mass406.18
IUPAC Name2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride
SMILESCC(C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1cccc2sccc12.Cl
InChIInChI=1S/C22H30N2OS.ClH/c1-16(17-8-7-11-21-18(17)12-15-26-21)22(25)23(2)19-9-3-4-10-20(19)24-13-5-6-14-24;/h7-8,11-12,15-16,19-20H,3-6,9-10,13-14H2,1-2H3;1H/t16?,19-,20-;/m0./s1
InChIKeySUQKMUDGKJNIFL-XBEDPOHGSA-N
XLogP5.29
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 ≤ 55.29
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-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride (CID 45260403) is 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride is CC(C(=O)N(C)[C@H]1CCCC[C@@H]1N1CCCC1)c1cccc2sccc12.Cl.
What is the InChIKey of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride?
The InChIKey is SUQKMUDGKJNIFL-XBEDPOHGSA-N. The full InChI is InChI=1S/C22H30N2OS.ClH/c1-16(17-8-7-11-21-18(17)12-15-26-21)22(25)23(2)19-9-3-4-10-20(19)24-13-5-6-14-24;/h7-8,11-12,15-16,19-20H,3-6,9-10,13-14H2,1-2H3;1H/t16?,19-,20-;/m0./s1.
What are the key properties of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride?
2-(1-benzothiophen-4-yl)-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride has a molecular weight of 407.02 g/mol, XLogP of 5.29, 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-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]propanamide;hydrochloride is sourced from PubChem (CID 45260403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).