N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

C20H23F3N4OS — CID 24575544

IUPACN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESCC1CCc2nc(NC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)sc2C1
InChIInChI=1S/C20H23F3N4OS/c1-12-2-4-15-16(10-12)29-19(25-15)26-18(28)13-6-8-27(9-7-13)17-5-3-14(11-24-17)20(21,22)23/h3,5,11-13H,2,4,6-10H2,1H3,(H,25,26,28)
InChIKeyISCLMAYSLVUZTC-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.54
Rot. Bonds3

About N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 24575544) has the molecular formula C20H23F3N4OS and a molecular weight of 424.49 g/mol. Its IUPAC name is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
PubChem CID24575544
Molecular FormulaC20H23F3N4OS
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC NameN-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
SMILESCC1CCc2nc(NC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)sc2C1
InChIInChI=1S/C20H23F3N4OS/c1-12-2-4-15-16(10-12)29-19(25-15)26-18(28)13-6-8-27(9-7-13)17-5-3-14(11-24-17)20(21,22)23/h3,5,11-13H,2,4,6-10H2,1H3,(H,25,26,28)
InChIKeyISCLMAYSLVUZTC-UHFFFAOYSA-N
XLogP4.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (CID 24575544) is N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is CC1CCc2nc(NC(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)sc2C1.
What is the InChIKey of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is ISCLMAYSLVUZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4OS/c1-12-2-4-15-16(10-12)29-19(25-15)26-18(28)13-6-8-27(9-7-13)17-5-3-14(11-24-17)20(21,22)23/h3,5,11-13H,2,4,6-10H2,1H3,(H,25,26,28).
What are the key properties of N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 24575544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).