1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol

C22H21FN4OS — CID 146253148

IUPAC1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
SMILESCNc1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cc2)cn1
InChIInChI=1S/C22H21FN4OS/c1-24-21-9-6-16(12-26-21)14-2-4-15(5-3-14)22-27-19-8-7-17(10-20(19)29-22)25-13-18(28)11-23/h2-10,12,18,25,28H,11,13H2,1H3,(H,24,26)
InChIKeyGKSBLMXETOTBIQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.81
Rot. Bonds7

About 1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol

1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol (PubChem CID 146253148) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
PubChem CID146253148
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
SMILESCNc1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cc2)cn1
InChIInChI=1S/C22H21FN4OS/c1-24-21-9-6-16(12-26-21)14-2-4-15(5-3-14)22-27-19-8-7-17(10-20(19)29-22)25-13-18(28)11-23/h2-10,12,18,25,28H,11,13H2,1H3,(H,24,26)
InChIKeyGKSBLMXETOTBIQ-UHFFFAOYSA-N
XLogP4.81
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
The IUPAC name of 1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol (CID 146253148) is 1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol.
What is the SMILES notation for 1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
The canonical SMILES for 1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol is CNc1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cc2)cn1.
What is the InChIKey of 1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
The InChIKey is GKSBLMXETOTBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-24-21-9-6-16(12-26-21)14-2-4-15(5-3-14)22-27-19-8-7-17(10-20(19)29-22)25-13-18(28)11-23/h2-10,12,18,25,28H,11,13H2,1H3,(H,24,26).
What are the key properties of 1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol has a molecular weight of 408.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol is sourced from PubChem (CID 146253148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).