2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide

C22H21F2N3O3S — CID 67208238

IUPAC2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1[C@H](O)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O[C@@H]1C
InChIInChI=1S/C22H21F2N3O3S/c1-11-12(2)30-19(8-18(11)28)13-6-7-25-9-16(13)26-21(29)17-10-31-22(27-17)20-14(23)4-3-5-15(20)24/h3-7,9-12,18-19,28H,8H2,1-2H3,(H,26,29)/t11-,12+,18+,19+/m0/s1
InChIKeyLVWQNZZKRCELOP-PLTQMLKJSA-N
MW445.49 g/mol
LogP4.58
Rot. Bonds4

About 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide

2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 67208238) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID67208238
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC Name2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1[C@H](O)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O[C@@H]1C
InChIInChI=1S/C22H21F2N3O3S/c1-11-12(2)30-19(8-18(11)28)13-6-7-25-9-16(13)26-21(29)17-10-31-22(27-17)20-14(23)4-3-5-15(20)24/h3-7,9-12,18-19,28H,8H2,1-2H3,(H,26,29)/t11-,12+,18+,19+/m0/s1
InChIKeyLVWQNZZKRCELOP-PLTQMLKJSA-N
XLogP4.58
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 67208238) is 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is C[C@@H]1[C@H](O)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O[C@@H]1C.
What is the InChIKey of 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LVWQNZZKRCELOP-PLTQMLKJSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-11-12(2)30-19(8-18(11)28)13-6-7-25-9-16(13)26-21(29)17-10-31-22(27-17)20-14(23)4-3-5-15(20)24/h3-7,9-12,18-19,28H,8H2,1-2H3,(H,26,29)/t11-,12+,18+,19+/m0/s1.
What are the key properties of 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-N-[4-[(2R,4R,5R,6R)-4-hydroxy-5,6-dimethyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67208238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).