N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid

C16H21N3O5S — CID 14575286

IUPACN-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid
SMILESCO[C@H]1CNCC[C@H]1N(C)c1nc2ccccc2s1.O=C(O)C(=O)O
InChIInChI=1S/C14H19N3OS.C2H2O4/c1-17(11-7-8-15-9-12(11)18-2)14-16-10-5-3-4-6-13(10)19-14;3-1(4)2(5)6/h3-6,11-12,15H,7-9H2,1-2H3;(H,3,4)(H,5,6)/t11-,12+;/m1./s1
InChIKeyQMJRTYYSLDVTLM-LYCTWNKOSA-N
MW367.43 g/mol
LogP1.26
Rot. Bonds3

About N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid

N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid (PubChem CID 14575286) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid
PubChem CID14575286
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC NameN-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid
SMILESCO[C@H]1CNCC[C@H]1N(C)c1nc2ccccc2s1.O=C(O)C(=O)O
InChIInChI=1S/C14H19N3OS.C2H2O4/c1-17(11-7-8-15-9-12(11)18-2)14-16-10-5-3-4-6-13(10)19-14;3-1(4)2(5)6/h3-6,11-12,15H,7-9H2,1-2H3;(H,3,4)(H,5,6)/t11-,12+;/m1./s1
InChIKeyQMJRTYYSLDVTLM-LYCTWNKOSA-N
XLogP1.26
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4S)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid
CID 67925671
N-methyl-N-(3-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 14576069
N-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71640920
benzyl-[(3S,4R)-3-methoxypiperidin-4-yl]carbamic acid
CID 168862112
N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 71642311
2-[1,3-benzothiazol-2-yl(methyl)amino]-N-methoxy-N-methylacetamide
CID 90605517
N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 14575495
N-(1,3-benzothiazol-2-yl)-N-methyloxane-4-carboxamide
CID 34256873
4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
CID 79116231
ethyl 3-[1,3-benzothiazol-2-yl(methyl)amino]piperidine-1-carboxylate
CID 15725143
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid?
The IUPAC name of N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid (CID 14575286) is N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid.
What is the SMILES notation for N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid?
The canonical SMILES for N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid is CO[C@H]1CNCC[C@H]1N(C)c1nc2ccccc2s1.O=C(O)C(=O)O.
What is the InChIKey of N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid?
The InChIKey is QMJRTYYSLDVTLM-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H19N3OS.C2H2O4/c1-17(11-7-8-15-9-12(11)18-2)14-16-10-5-3-4-6-13(10)19-14;3-1(4)2(5)6/h3-6,11-12,15H,7-9H2,1-2H3;(H,3,4)(H,5,6)/t11-,12+;/m1./s1.
What are the key properties of N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid?
N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid has a molecular weight of 367.43 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine;oxalic acid is sourced from PubChem (CID 14575286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).