N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide

C18H26N6OS — CID 95119666

IUPACN-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)c1cn(C[C@@H]2CCCNC2)nn1
InChIInChI=1S/C18H26N6OS/c1-23(12-17-20-14-6-2-3-7-16(14)26-17)18(25)15-11-24(22-21-15)10-13-5-4-8-19-9-13/h11,13,19H,2-10,12H2,1H3/t13-/m1/s1
InChIKeyNBJDHUGRKMCFRN-CYBMUJFWSA-N
MW374.51 g/mol
LogP1.89
Rot. Bonds5

About N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide

N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide (PubChem CID 95119666) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide
PubChem CID95119666
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC NameN-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide
SMILESCN(Cc1nc2c(s1)CCCC2)C(=O)c1cn(C[C@@H]2CCCNC2)nn1
InChIInChI=1S/C18H26N6OS/c1-23(12-17-20-14-6-2-3-7-16(14)26-17)18(25)15-11-24(22-21-15)10-13-5-4-8-19-9-13/h11,13,19H,2-10,12H2,1H3/t13-/m1/s1
InChIKeyNBJDHUGRKMCFRN-CYBMUJFWSA-N
XLogP1.89
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-1-[[(3S)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide
CID 95119667
N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
CID 95122940
N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 50980745
N-(2-indol-1-ylethyl)-N-methyl-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95123127
N-(1,3-benzothiazol-2-ylmethyl)-1-(cyclohexylmethyl)-N-methyltriazole-4-carboxamide
CID 56914084
N-(furan-2-ylmethyl)-N-(2-methylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95189176
N-[2-[methyl(methylsulfonyl)amino]ethyl]-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95205588
N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95211615
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95120626
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95218053
N-[2-(cyclohexen-1-yl)ethyl]-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95121995
N-[(5-ethyl-2-pyridinyl)methyl]-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95146832

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide (CID 95119666) is N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide is CN(Cc1nc2c(s1)CCCC2)C(=O)c1cn(C[C@@H]2CCCNC2)nn1.
What is the InChIKey of N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is NBJDHUGRKMCFRN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-23(12-17-20-14-6-2-3-7-16(14)26-17)18(25)15-11-24(22-21-15)10-13-5-4-8-19-9-13/h11,13,19H,2-10,12H2,1H3/t13-/m1/s1.
What are the key properties of N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide?
N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 95119666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).