3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

C22H24F3N7OS — CID 118284994

IUPAC3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(CCC2CCNCC2)nc1
InChIInChI=1S/C22H24F3N7OS/c1-13-19(21(34-32-13)31-18-12-28-17(11-29-18)22(23,24)25)20(33)30-16-5-4-15(27-10-16)3-2-14-6-8-26-9-7-14/h4-5,10-12,14,26H,2-3,6-9H2,1H3,(H,29,31)(H,30,33)
InChIKeySHEFVRKNDUBNJL-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.58
Rot. Bonds7

About 3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118284994) has the molecular formula C22H24F3N7OS and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
PubChem CID118284994
Molecular FormulaC22H24F3N7OS
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(CCC2CCNCC2)nc1
InChIInChI=1S/C22H24F3N7OS/c1-13-19(21(34-32-13)31-18-12-28-17(11-29-18)22(23,24)25)20(33)30-16-5-4-15(27-10-16)3-2-14-6-8-26-9-7-14/h4-5,10-12,14,26H,2-3,6-9H2,1H3,(H,29,31)(H,30,33)
InChIKeySHEFVRKNDUBNJL-UHFFFAOYSA-N
XLogP4.58
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118284994) is 3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(CCC2CCNCC2)nc1.
What is the InChIKey of 3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The InChIKey is SHEFVRKNDUBNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7OS/c1-13-19(21(34-32-13)31-18-12-28-17(11-29-18)22(23,24)25)20(33)30-16-5-4-15(27-10-16)3-2-14-6-8-26-9-7-14/h4-5,10-12,14,26H,2-3,6-9H2,1H3,(H,29,31)(H,30,33).
What are the key properties of 3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[6-(2-piperidin-4-ylethyl)-3-pyridinyl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118284994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).