(2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride

C16H23ClN4OS — CID 120632639

IUPAC(2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCNc2nc3ccccc3s2)CCN1.Cl
InChIInChI=1S/C16H22N4OS.ClH/c1-11-10-12(6-7-17-11)15(21)18-8-9-19-16-20-13-4-2-3-5-14(13)22-16;/h2-5,11-12,17H,6-10H2,1H3,(H,18,21)(H,19,20);1H/t11-,12-;/m0./s1
InChIKeyXAHSHLLMTCAQBO-FXMYHANSSA-N
MW354.91 g/mol
LogP2.63
Rot. Bonds5

About (2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120632639) has the molecular formula C16H23ClN4OS and a molecular weight of 354.91 g/mol. Its IUPAC name is (2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120632639
Molecular FormulaC16H23ClN4OS
Molecular Weight354.91 g/mol
Exact Mass354.13
IUPAC Name(2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)NCCNc2nc3ccccc3s2)CCN1.Cl
InChIInChI=1S/C16H22N4OS.ClH/c1-11-10-12(6-7-17-11)15(21)18-8-9-19-16-20-13-4-2-3-5-14(13)22-16;/h2-5,11-12,17H,6-10H2,1H3,(H,18,21)(H,19,20);1H/t11-,12-;/m0./s1
InChIKeyXAHSHLLMTCAQBO-FXMYHANSSA-N
XLogP2.63
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.91
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 94144468
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 55853347
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55635690
(2S,4S)-2-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]piperidine-4-carboxamide
CID 120632096
N-(1,3-benzothiazol-2-yl)-4-ethylpiperidine-2-carboxamide
CID 114427950
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98785876
(2S,4S)-2-methyl-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 120617690
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120632639) is (2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)NCCNc2nc3ccccc3s2)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is XAHSHLLMTCAQBO-FXMYHANSSA-N. The full InChI is InChI=1S/C16H22N4OS.ClH/c1-11-10-12(6-7-17-11)15(21)18-8-9-19-16-20-13-4-2-3-5-14(13)22-16;/h2-5,11-12,17H,6-10H2,1H3,(H,18,21)(H,19,20);1H/t11-,12-;/m0./s1.
What are the key properties of (2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 354.91 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120632639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).