N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride

C13H22Cl2N6S2 — CID 154906794

IUPACN-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride
SMILESCNc1nc(CSc2nnc(C3CCNCC3)n2C)cs1.Cl.Cl
InChIInChI=1S/C13H20N6S2.2ClH/c1-14-12-16-10(7-20-12)8-21-13-18-17-11(19(13)2)9-3-5-15-6-4-9;;/h7,9,15H,3-6,8H2,1-2H3,(H,14,16);2*1H
InChIKeyTWTMXKUWAJXEFC-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.92
Rot. Bonds5

About N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride

N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride (PubChem CID 154906794) has the molecular formula C13H22Cl2N6S2 and a molecular weight of 397.40 g/mol. Its IUPAC name is N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride.

Molecular Properties

Compound NameN-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride
PubChem CID154906794
Molecular FormulaC13H22Cl2N6S2
Molecular Weight397.40 g/mol
Exact Mass396.07
IUPAC NameN-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride
SMILESCNc1nc(CSc2nnc(C3CCNCC3)n2C)cs1.Cl.Cl
InChIInChI=1S/C13H20N6S2.2ClH/c1-14-12-16-10(7-20-12)8-21-13-18-17-11(19(13)2)9-3-5-15-6-4-9;;/h7,9,15H,3-6,8H2,1-2H3,(H,14,16);2*1H
InChIKeyTWTMXKUWAJXEFC-UHFFFAOYSA-N
XLogP2.92
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine;hydrochloride
CID 154904115
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 19726756
3-(2-methoxyethyl)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole;hydrochloride
CID 154906051
4-methyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole;hydrochloride
CID 154906164
4-[4-methyl-5-(2-phenylmethoxyethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 121497540
acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 154906346
acetic acid;4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 154903952
5-(methoxymethyl)-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 121498480
N-ethyl-2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine;hydrochloride
CID 154910611
2-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole;hydrochloride
CID 154908241
4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126436494

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride?
The IUPAC name of N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride (CID 154906794) is N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride.
What is the SMILES notation for N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride?
The canonical SMILES for N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride is CNc1nc(CSc2nnc(C3CCNCC3)n2C)cs1.Cl.Cl.
What is the InChIKey of N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride?
The InChIKey is TWTMXKUWAJXEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S2.2ClH/c1-14-12-16-10(7-20-12)8-21-13-18-17-11(19(13)2)9-3-5-15-6-4-9;;/h7,9,15H,3-6,8H2,1-2H3,(H,14,16);2*1H.
What are the key properties of N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride?
N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride has a molecular weight of 397.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine;dihydrochloride is sourced from PubChem (CID 154906794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).