1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone

C22H31N3OS — CID 120807635

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone
SMILESCC1(CN)CCN(C(=O)CC2(Cc3nc4ccccc4s3)CCCCC2)C1
InChIInChI=1S/C22H31N3OS/c1-21(15-23)11-12-25(16-21)20(26)14-22(9-5-2-6-10-22)13-19-24-17-7-3-4-8-18(17)27-19/h3-4,7-8H,2,5-6,9-16,23H2,1H3
InChIKeyYFLZYSFMVFRVJY-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.38
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone (PubChem CID 120807635) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone
PubChem CID120807635
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone
SMILESCC1(CN)CCN(C(=O)CC2(Cc3nc4ccccc4s3)CCCCC2)C1
InChIInChI=1S/C22H31N3OS/c1-21(15-23)11-12-25(16-21)20(26)14-22(9-5-2-6-10-22)13-19-24-17-7-3-4-8-18(17)27-19/h3-4,7-8H,2,5-6,9-16,23H2,1H3
InChIKeyYFLZYSFMVFRVJY-UHFFFAOYSA-N
XLogP4.38
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 120808073
[1-(1,3-benzothiazol-2-ylmethyl)cyclopropyl]methanamine
CID 104631899
methyl (2S,4S)-1-[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]-4-methoxypyrrolidine-2-carboxylate
CID 97315714
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpropanamide
CID 120773039
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]-N-(2-methoxyphenyl)acetamide
CID 39952051
[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]-(4-phenylpiperazin-1-yl)methanone
CID 39954191
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]acetate
CID 4830139
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
2-[1-(aminomethyl)cyclohexyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 104677484
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carboxylate
CID 16565891

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone (CID 120807635) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone is CC1(CN)CCN(C(=O)CC2(Cc3nc4ccccc4s3)CCCCC2)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone?
The InChIKey is YFLZYSFMVFRVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-21(15-23)11-12-25(16-21)20(26)14-22(9-5-2-6-10-22)13-19-24-17-7-3-4-8-18(17)27-19/h3-4,7-8H,2,5-6,9-16,23H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone has a molecular weight of 385.58 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]ethanone is sourced from PubChem (CID 120807635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).