1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol

C23H23FN4O2S — CID 70977510

IUPAC1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol
SMILESCc1nc(NC(C)c2cccc(OCC(O)CF)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C23H23FN4O2S/c1-14(16-4-3-5-19(8-16)30-12-18(29)11-24)26-23-10-21(27-15(2)28-23)17-6-7-20-22(9-17)31-13-25-20/h3-10,13-14,18,29H,11-12H2,1-2H3,(H,26,27,28)
InChIKeyFDEVRSQKZTWWHG-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.94
Rot. Bonds8

About 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol

1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol (PubChem CID 70977510) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol.

Molecular Properties

Compound Name1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol
PubChem CID70977510
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol
SMILESCc1nc(NC(C)c2cccc(OCC(O)CF)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C23H23FN4O2S/c1-14(16-4-3-5-19(8-16)30-12-18(29)11-24)26-23-10-21(27-15(2)28-23)17-6-7-20-22(9-17)31-13-25-20/h3-10,13-14,18,29H,11-12H2,1-2H3,(H,26,27,28)
InChIKeyFDEVRSQKZTWWHG-UHFFFAOYSA-N
XLogP4.94
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol?
The IUPAC name of 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol (CID 70977510) is 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol.
What is the SMILES notation for 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol?
The canonical SMILES for 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol is Cc1nc(NC(C)c2cccc(OCC(O)CF)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol?
The InChIKey is FDEVRSQKZTWWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-14(16-4-3-5-19(8-16)30-12-18(29)11-24)26-23-10-21(27-15(2)28-23)17-6-7-20-22(9-17)31-13-25-20/h3-10,13-14,18,29H,11-12H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol?
1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol has a molecular weight of 438.53 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-3-fluoropropan-2-ol is sourced from PubChem (CID 70977510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).