[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride

C19H25Cl2N3OS — CID 119484423

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)C2CC=CCC2c2nc3ccccc3s2)C1
InChIInChI=1S/C19H23N3OS.2ClH/c20-11-13-9-10-22(12-13)19(23)15-6-2-1-5-14(15)18-21-16-7-3-4-8-17(16)24-18;;/h1-4,7-8,13-15H,5-6,9-12,20H2;2*1H
InChIKeySSNYEPPMFBCNSJ-UHFFFAOYSA-N
MW414.40 g/mol
LogP4.00
Rot. Bonds3

About [3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride (PubChem CID 119484423) has the molecular formula C19H25Cl2N3OS and a molecular weight of 414.40 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride
PubChem CID119484423
Molecular FormulaC19H25Cl2N3OS
Molecular Weight414.40 g/mol
Exact Mass413.11
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)C2CC=CCC2c2nc3ccccc3s2)C1
InChIInChI=1S/C19H23N3OS.2ClH/c20-11-13-9-10-22(12-13)19(23)15-6-2-1-5-14(15)18-21-16-7-3-4-8-17(16)24-18;;/h1-4,7-8,13-15H,5-6,9-12,20H2;2*1H
InChIKeySSNYEPPMFBCNSJ-UHFFFAOYSA-N
XLogP4.00
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone
CID 119484424
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(2-methylmorpholin-4-yl)methanone
CID 56811126
[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 124828914
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone
CID 86839907
4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one
CID 94097312
6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175596
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 47023194
2-[4-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 60554429
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 47023195
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 55565946
6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
CID 55537092

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride (CID 119484423) is [3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride is Cl.Cl.NCC1CCN(C(=O)C2CC=CCC2c2nc3ccccc3s2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride?
The InChIKey is SSNYEPPMFBCNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS.2ClH/c20-11-13-9-10-22(12-13)19(23)15-6-2-1-5-14(15)18-21-16-7-3-4-8-17(16)24-18;;/h1-4,7-8,13-15H,5-6,9-12,20H2;2*1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride has a molecular weight of 414.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119484423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).