1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C18H19N5O3S — CID 95206656

IUPAC1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1nc2ccc(C(=O)N3CCC[C@@H](Cn4cc(C(=O)O)nn4)C3)cc2s1
InChIInChI=1S/C18H19N5O3S/c1-11-19-14-5-4-13(7-16(14)27-11)17(24)22-6-2-3-12(8-22)9-23-10-15(18(25)26)20-21-23/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyBMEULLAZIAJRAL-GFCCVEGCSA-N
MW385.45 g/mol
LogP2.45
Rot. Bonds4

About 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 95206656) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID95206656
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1nc2ccc(C(=O)N3CCC[C@@H](Cn4cc(C(=O)O)nn4)C3)cc2s1
InChIInChI=1S/C18H19N5O3S/c1-11-19-14-5-4-13(7-16(14)27-11)17(24)22-6-2-3-12(8-22)9-23-10-15(18(25)26)20-21-23/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyBMEULLAZIAJRAL-GFCCVEGCSA-N
XLogP2.45
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-(3-propan-2-yloxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50950697
1-[[1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56714482
(2-methyl-1,3-benzothiazol-6-yl)-piperidin-1-ylmethanone
CID 3581764
1-[[(3S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95229430
1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95193191
1-[[(3R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95207200
1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 50952503
1-[[(3R)-1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95121607
1-[[(3R)-1-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95211600
1-[[(3R)-1-(2,4-difluoro-3-methoxybenzoyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95124868
[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 31192928
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 95206656) is 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is Cc1nc2ccc(C(=O)N3CCC[C@@H](Cn4cc(C(=O)O)nn4)C3)cc2s1.
What is the InChIKey of 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is BMEULLAZIAJRAL-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-11-19-14-5-4-13(7-16(14)27-11)17(24)22-6-2-3-12(8-22)9-23-10-15(18(25)26)20-21-23/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 385.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(2-methyl-1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95206656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).