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

C21H19F2N3O3S — CID 67208345

IUPAC2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O1
InChIInChI=1S/C21H19F2N3O3S/c1-11-7-12(27)8-18(29-11)13-5-6-24-9-16(13)25-20(28)17-10-30-21(26-17)19-14(22)3-2-4-15(19)23/h2-6,9-12,18,27H,7-8H2,1H3,(H,25,28)/t11-,12+,18-/m1/s1
InChIKeyFJXVGUFIEKGUFV-FTLABTOESA-N
MW431.46 g/mol
LogP4.34
Rot. Bonds4

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

2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 67208345) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID67208345
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Name2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O1
InChIInChI=1S/C21H19F2N3O3S/c1-11-7-12(27)8-18(29-11)13-5-6-24-9-16(13)25-20(28)17-10-30-21(26-17)19-14(22)3-2-4-15(19)23/h2-6,9-12,18,27H,7-8H2,1H3,(H,25,28)/t11-,12+,18-/m1/s1
InChIKeyFJXVGUFIEKGUFV-FTLABTOESA-N
XLogP4.34
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide (CID 67208345) is 2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is C[C@@H]1C[C@H](O)C[C@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)O1.
What is the InChIKey of 2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FJXVGUFIEKGUFV-FTLABTOESA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-11-7-12(27)8-18(29-11)13-5-6-24-9-16(13)25-20(28)17-10-30-21(26-17)19-14(22)3-2-4-15(19)23/h2-6,9-12,18,27H,7-8H2,1H3,(H,25,28)/t11-,12+,18-/m1/s1.
What are the key properties of 2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide?
2-(2,6-difluorophenyl)-N-[4-[(2R,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 4.34, 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,4S,6R)-4-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67208345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).