2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid

C19H21F3N6O3S — CID 167875308

IUPAC2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc2cc(C(=O)NCc3cn(C4CCNCC4)nn3)ccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6OS.C2HF3O2/c1-11-20-15-8-12(2-3-16(15)25-11)17(24)19-9-13-10-23(22-21-13)14-4-6-18-7-5-14;3-2(4,5)1(6)7/h2-3,8,10,14,18H,4-7,9H2,1H3,(H,19,24);(H,6,7)
InChIKeyQMZVMSIXGKPZFM-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.68
Rot. Bonds4

About 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid

2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 167875308) has the molecular formula C19H21F3N6O3S and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID167875308
Molecular FormulaC19H21F3N6O3S
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc2cc(C(=O)NCc3cn(C4CCNCC4)nn3)ccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6OS.C2HF3O2/c1-11-20-15-8-12(2-3-16(15)25-11)17(24)19-9-13-10-23(22-21-13)14-4-6-18-7-5-14;3-2(4,5)1(6)7/h2-3,8,10,14,18H,4-7,9H2,1H3,(H,19,24);(H,6,7)
InChIKeyQMZVMSIXGKPZFM-UHFFFAOYSA-N
XLogP2.68
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-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 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 167875308) is 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc2cc(C(=O)NCc3cn(C4CCNCC4)nn3)ccc2s1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QMZVMSIXGKPZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS.C2HF3O2/c1-11-20-15-8-12(2-3-16(15)25-11)17(24)19-9-13-10-23(22-21-13)14-4-6-18-7-5-14;3-2(4,5)1(6)7/h2-3,8,10,14,18H,4-7,9H2,1H3,(H,19,24);(H,6,7).
What are the key properties of 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid?
2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1-piperidin-4-yltriazol-4-yl)methyl]-1,3-benzothiazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167875308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).