N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid

C18H19F3N6O3S — CID 166178919

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccc(NC(=O)c3cn(C4CCNCC4)nn3)cc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6OS.C2HF3O2/c1-10-18-13-3-2-11(8-15(13)24-10)19-16(23)14-9-22(21-20-14)12-4-6-17-7-5-12;3-2(4,5)1(6)7/h2-3,8-9,12,17H,4-7H2,1H3,(H,19,23);(H,6,7)
InChIKeySFZPPNOQJQUCKS-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.01
Rot. Bonds3

About N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166178919) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166178919
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccc(NC(=O)c3cn(C4CCNCC4)nn3)cc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6OS.C2HF3O2/c1-10-18-13-3-2-11(8-15(13)24-10)19-16(23)14-9-22(21-20-14)12-4-6-17-7-5-12;3-2(4,5)1(6)7/h2-3,8-9,12,17H,4-7H2,1H3,(H,19,23);(H,6,7)
InChIKeySFZPPNOQJQUCKS-UHFFFAOYSA-N
XLogP3.01
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166178919) is N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc2ccc(NC(=O)c3cn(C4CCNCC4)nn3)cc2s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SFZPPNOQJQUCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS.C2HF3O2/c1-10-18-13-3-2-11(8-15(13)24-10)19-16(23)14-9-22(21-20-14)12-4-6-17-7-5-12;3-2(4,5)1(6)7/h2-3,8-9,12,17H,4-7H2,1H3,(H,19,23);(H,6,7).
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-1-piperidin-4-yltriazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166178919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).