3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide

C25H26FN5O2S — CID 135231682

IUPAC3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCc1nc(-c2nc(-c3ccc(OC(C)(C)F)cc3)cs2)nn1Cc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C25H26FN5O2S/c1-16-27-22(29-31(16)14-17-7-6-8-19(13-17)24(32)30(4)5)23-28-21(15-34-23)18-9-11-20(12-10-18)33-25(2,3)26/h6-13,15H,14H2,1-5H3
InChIKeyOYNKWPKYRUFKKF-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.21
Rot. Bonds7

About 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide

3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 135231682) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID135231682
Molecular FormulaC25H26FN5O2S
Molecular Weight479.58 g/mol
Exact Mass479.18
IUPAC Name3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCc1nc(-c2nc(-c3ccc(OC(C)(C)F)cc3)cs2)nn1Cc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C25H26FN5O2S/c1-16-27-22(29-31(16)14-17-7-6-8-19(13-17)24(32)30(4)5)23-28-21(15-34-23)18-9-11-20(12-10-18)33-25(2,3)26/h6-13,15H,14H2,1-5H3
InChIKeyOYNKWPKYRUFKKF-UHFFFAOYSA-N
XLogP5.21
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide (CID 135231682) is 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide is Cc1nc(-c2nc(-c3ccc(OC(C)(C)F)cc3)cs2)nn1Cc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is OYNKWPKYRUFKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c1-16-27-22(29-31(16)14-17-7-6-8-19(13-17)24(32)30(4)5)23-28-21(15-34-23)18-9-11-20(12-10-18)33-25(2,3)26/h6-13,15H,14H2,1-5H3.
What are the key properties of 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide?
3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 479.58 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-[4-(2-fluoropropan-2-yloxy)phenyl]-1,3-thiazol-2-yl]-5-methyl-1,2,4-triazol-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 135231682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).