2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C21H27F3N4O3S2 — CID 68767827

About 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 68767827) has the molecular formula C21H27F3N4O3S2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 68767827
• Molecular Formula: C21H27F3N4O3S2
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.15
• IUPAC Name: 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: O=C(NCC1(c2cccnc2)CCCCC1)c1sc(N2CCCCS2(O)O)nc1C(F)(F)F
• InChI: InChI=1S/C21H27F3N4O3S2/c22-21(23,24)17-16(32-19(27-17)28-11-4-5-12-33(28,30)31)18(29)26-14-20(8-2-1-3-9-20)15-7-6-10-25-13-15/h6-7,10,13,30-31H,1-5,8-9,11-12,14H2,(H,26,29)
• InChIKey: OPTAZTCJLKVPQP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 68767827) is 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is O=C(NCC1(c2cccnc2)CCCCC1)c1sc(N2CCCCS2(O)O)nc1C(F)(F)F.

What is the InChIKey of 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is OPTAZTCJLKVPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3S2/c22-21(23,24)17-16(32-19(27-17)28-11-4-5-12-33(28,30)31)18(29)26-14-20(8-2-1-3-9-20)15-7-6-10-25-13-15/h6-7,10,13,30-31H,1-5,8-9,11-12,14H2,(H,26,29).

What are the key properties of 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dihydroxythiazinan-2-yl)-N-[(1-pyridin-3-ylcyclohexyl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 68767827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).