2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone

C17H18F2N2O3S — CID 147236543

IUPAC2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone
SMILESCc1cc(O[C@H]2CO[C@H](C)C2)cc(C(=O)Cc2nc(C(F)F)cs2)n1
InChIInChI=1S/C17H18F2N2O3S/c1-9-3-11(24-12-4-10(2)23-7-12)5-13(20-9)15(22)6-16-21-14(8-25-16)17(18)19/h3,5,8,10,12,17H,4,6-7H2,1-2H3/t10-,12-/m1/s1
InChIKeyCJXRXYUXKSFTTQ-ZYHUDNBSSA-N
MW368.41 g/mol
LogP3.77
Rot. Bonds6

About 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone

2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone (PubChem CID 147236543) has the molecular formula C17H18F2N2O3S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone
PubChem CID147236543
Molecular FormulaC17H18F2N2O3S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone
SMILESCc1cc(O[C@H]2CO[C@H](C)C2)cc(C(=O)Cc2nc(C(F)F)cs2)n1
InChIInChI=1S/C17H18F2N2O3S/c1-9-3-11(24-12-4-10(2)23-7-12)5-13(20-9)15(22)6-16-21-14(8-25-16)17(18)19/h3,5,8,10,12,17H,4,6-7H2,1-2H3/t10-,12-/m1/s1
InChIKeyCJXRXYUXKSFTTQ-ZYHUDNBSSA-N
XLogP3.77
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone?
The IUPAC name of 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone (CID 147236543) is 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone.
What is the SMILES notation for 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone?
The canonical SMILES for 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone is Cc1cc(O[C@H]2CO[C@H](C)C2)cc(C(=O)Cc2nc(C(F)F)cs2)n1.
What is the InChIKey of 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone?
The InChIKey is CJXRXYUXKSFTTQ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H18F2N2O3S/c1-9-3-11(24-12-4-10(2)23-7-12)5-13(20-9)15(22)6-16-21-14(8-25-16)17(18)19/h3,5,8,10,12,17H,4,6-7H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone?
2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone has a molecular weight of 368.41 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-[6-methyl-4-[(3R,5R)-5-methyloxolan-3-yl]oxy-2-pyridinyl]ethanone is sourced from PubChem (CID 147236543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).