[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone

C19H14F3N5O2S — CID 169163106

IUPAC[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCC(F)(F)c1ncc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3cc(F)ccc3o2)s1
InChIInChI=1S/C19H14F3N5O2S/c1-19(21,22)18-23-7-13(30-18)17(28)27-5-4-10-14(25-8-24-10)15(27)16-26-11-6-9(20)2-3-12(11)29-16/h2-3,6-8,15H,4-5H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyXTRUDKKELXAADR-HNNXBMFYSA-N
MW433.42 g/mol
LogP4.05
Rot. Bonds3

About [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone

[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (PubChem CID 169163106) has the molecular formula C19H14F3N5O2S and a molecular weight of 433.42 g/mol. Its IUPAC name is [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
PubChem CID169163106
Molecular FormulaC19H14F3N5O2S
Molecular Weight433.42 g/mol
Exact Mass433.08
IUPAC Name[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCC(F)(F)c1ncc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3cc(F)ccc3o2)s1
InChIInChI=1S/C19H14F3N5O2S/c1-19(21,22)18-23-7-13(30-18)17(28)27-5-4-10-14(25-8-24-10)15(27)16-26-11-6-9(20)2-3-12(11)29-16/h2-3,6-8,15H,4-5H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyXTRUDKKELXAADR-HNNXBMFYSA-N
XLogP4.05
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (CID 169163106) is [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is CC(F)(F)c1ncc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3cc(F)ccc3o2)s1.
What is the InChIKey of [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is XTRUDKKELXAADR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14F3N5O2S/c1-19(21,22)18-23-7-13(30-18)17(28)27-5-4-10-14(25-8-24-10)15(27)16-26-11-6-9(20)2-3-12(11)29-16/h2-3,6-8,15H,4-5H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 433.42 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 169163106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).