N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

C17H26Cl2N6OS — CID 119886851

IUPACN-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCc1nc2c(s1)C(N(C)C(=O)c1cn(C3CCNCC3)nn1)CCC2.Cl.Cl
InChIInChI=1S/C17H24N6OS.2ClH/c1-11-19-13-4-3-5-15(16(13)25-11)22(2)17(24)14-10-23(21-20-14)12-6-8-18-9-7-12;;/h10,12,15,18H,3-9H2,1-2H3;2*1H
InChIKeyPENXYEFIDYTKMI-UHFFFAOYSA-N
MW433.41 g/mol
LogP2.96
Rot. Bonds3

About N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride

N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (PubChem CID 119886851) has the molecular formula C17H26Cl2N6OS and a molecular weight of 433.41 g/mol. Its IUPAC name is N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
PubChem CID119886851
Molecular FormulaC17H26Cl2N6OS
Molecular Weight433.41 g/mol
Exact Mass432.13
IUPAC NameN-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
SMILESCc1nc2c(s1)C(N(C)C(=O)c1cn(C3CCNCC3)nn1)CCC2.Cl.Cl
InChIInChI=1S/C17H24N6OS.2ClH/c1-11-19-13-4-3-5-15(16(13)25-11)22(2)17(24)14-10-23(21-20-14)12-6-8-18-9-7-12;;/h10,12,15,18H,3-9H2,1-2H3;2*1H
InChIKeyPENXYEFIDYTKMI-UHFFFAOYSA-N
XLogP2.96
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119886852
N-cyclopentyl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119696941
N-cyclohexyl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 63282846
N-cyclooctyl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119763852
N,N-diethyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671423
3-amino-N,2-dimethyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)butanamide;dihydrochloride
CID 120503984
N-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119776444
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120941815
N-butan-2-yl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119737731
N-butyl-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119672309
N-methyl-2-(methylamino)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)acetamide;dihydrochloride
CID 119886861
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 63284576

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride (CID 119886851) is N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is Cc1nc2c(s1)C(N(C)C(=O)c1cn(C3CCNCC3)nn1)CCC2.Cl.Cl.
What is the InChIKey of N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
The InChIKey is PENXYEFIDYTKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6OS.2ClH/c1-11-19-13-4-3-5-15(16(13)25-11)22(2)17(24)14-10-23(21-20-14)12-6-8-18-9-7-12;;/h10,12,15,18H,3-9H2,1-2H3;2*1H.
What are the key properties of N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride?
N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride has a molecular weight of 433.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119886851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).