3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide

C25H22F2N4O3S — CID 130301550

IUPAC3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide
SMILESCOc1ccc(-c2nc(COc3ccc(F)c(C(N)=O)c3F)sc2-c2ccc(N(C)C)nc2)cc1
InChIInChI=1S/C25H22F2N4O3S/c1-31(2)19-11-6-15(12-29-19)24-23(14-4-7-16(33-3)8-5-14)30-20(35-24)13-34-18-10-9-17(26)21(22(18)27)25(28)32/h4-12H,13H2,1-3H3,(H2,28,32)
InChIKeyUTWVCEWVKWVRDN-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.90
Rot. Bonds8

About 3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide

3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide (PubChem CID 130301550) has the molecular formula C25H22F2N4O3S and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide
PubChem CID130301550
Molecular FormulaC25H22F2N4O3S
Molecular Weight496.54 g/mol
Exact Mass496.14
IUPAC Name3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide
SMILESCOc1ccc(-c2nc(COc3ccc(F)c(C(N)=O)c3F)sc2-c2ccc(N(C)C)nc2)cc1
InChIInChI=1S/C25H22F2N4O3S/c1-31(2)19-11-6-15(12-29-19)24-23(14-4-7-16(33-3)8-5-14)30-20(35-24)13-34-18-10-9-17(26)21(22(18)27)25(28)32/h4-12H,13H2,1-3H3,(H2,28,32)
InChIKeyUTWVCEWVKWVRDN-UHFFFAOYSA-N
XLogP4.90
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide (CID 130301550) is 3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide is COc1ccc(-c2nc(COc3ccc(F)c(C(N)=O)c3F)sc2-c2ccc(N(C)C)nc2)cc1.
What is the InChIKey of 3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide?
The InChIKey is UTWVCEWVKWVRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S/c1-31(2)19-11-6-15(12-29-19)24-23(14-4-7-16(33-3)8-5-14)30-20(35-24)13-34-18-10-9-17(26)21(22(18)27)25(28)32/h4-12H,13H2,1-3H3,(H2,28,32).
What are the key properties of 3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide?
3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide has a molecular weight of 496.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-(dimethylamino)-3-pyridinyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 130301550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).