(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride

C14H19Cl2N3OS — CID 119835338

IUPAC(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride
SMILESCN(Cc1nc2ccccc2s1)C(=O)[C@@H]1CCCN1.Cl.Cl
InChIInChI=1S/C14H17N3OS.2ClH/c1-17(14(18)11-6-4-8-15-11)9-13-16-10-5-2-3-7-12(10)19-13;;/h2-3,5,7,11,15H,4,6,8-9H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyQDJLCPFMYSAMAY-IDMXKUIJSA-N
MW348.30 g/mol
LogP2.85
Rot. Bonds3

About (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride

(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 119835338) has the molecular formula C14H19Cl2N3OS and a molecular weight of 348.30 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride
PubChem CID119835338
Molecular FormulaC14H19Cl2N3OS
Molecular Weight348.30 g/mol
Exact Mass347.06
IUPAC Name(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride
SMILESCN(Cc1nc2ccccc2s1)C(=O)[C@@H]1CCCN1.Cl.Cl
InChIInChI=1S/C14H17N3OS.2ClH/c1-17(14(18)11-6-4-8-15-11)9-13-16-10-5-2-3-7-12(10)19-13;;/h2-3,5,7,11,15H,4,6,8-9H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyQDJLCPFMYSAMAY-IDMXKUIJSA-N
XLogP2.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 103813341
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 64824365
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclohexane-1-carboxamide
CID 63042696
(2S)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 22691346
N-(1,3-benzothiazol-2-ylmethyl)-N-methyladamantane-2-carboxamide
CID 46532413
(3S)-1-acetyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpiperidine-3-carboxamide
CID 9394280
N-(1H-benzimidazol-2-ylmethyl)-N-methylpiperidine-2-carboxamide
CID 110462326
N-[(2-chlorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119267609
N-methyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119267121
(2R)-N-(1,3-benzothiazol-2-ylmethyl)piperidine-2-carboxamide
CID 103808102
(2R)-N-methyl-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 93042188

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride (CID 119835338) is (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride is CN(Cc1nc2ccccc2s1)C(=O)[C@@H]1CCCN1.Cl.Cl.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is QDJLCPFMYSAMAY-IDMXKUIJSA-N. The full InChI is InChI=1S/C14H17N3OS.2ClH/c1-17(14(18)11-6-4-8-15-11)9-13-16-10-5-2-3-7-12(10)19-13;;/h2-3,5,7,11,15H,4,6,8-9H2,1H3;2*1H/t11-;;/m0../s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride?
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 348.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119835338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).