2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide

C21H22F2N4O3S — CID 57482804

IUPAC2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)(O)c1ccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)nc2C(N)=O)nc1
InChIInChI=1S/C21H22F2N4O3S/c1-20(2,29)10-5-6-14(25-9-10)26-19-16(17(24)28)27-18(31-19)15-12(22)7-11(8-13(15)23)21(3,4)30/h5-9,29-30H,1-4H3,(H2,24,28)(H,25,26)
InChIKeyBNLOMJLGLGJOIH-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.78
Rot. Bonds6

About 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 57482804) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID57482804
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)(O)c1ccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)nc2C(N)=O)nc1
InChIInChI=1S/C21H22F2N4O3S/c1-20(2,29)10-5-6-14(25-9-10)26-19-16(17(24)28)27-18(31-19)15-12(22)7-11(8-13(15)23)21(3,4)30/h5-9,29-30H,1-4H3,(H2,24,28)(H,25,26)
InChIKeyBNLOMJLGLGJOIH-UHFFFAOYSA-N
XLogP3.78
TPSA121.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide (CID 57482804) is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide is CC(C)(O)c1ccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)nc2C(N)=O)nc1.
What is the InChIKey of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is BNLOMJLGLGJOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-20(2,29)10-5-6-14(25-9-10)26-19-16(17(24)28)27-18(31-19)15-12(22)7-11(8-13(15)23)21(3,4)30/h5-9,29-30H,1-4H3,(H2,24,28)(H,25,26).
What are the key properties of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide?
2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 57482804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).