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

C21H20FN5OS — CID 146253156

IUPAC1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
SMILESCNc1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cn2)cn1
InChIInChI=1S/C21H20FN5OS/c1-23-20-7-3-13(10-26-20)17-5-2-14(11-25-17)21-27-18-6-4-15(8-19(18)29-21)24-12-16(28)9-22/h2-8,10-11,16,24,28H,9,12H2,1H3,(H,23,26)
InChIKeyMFGNKSCCUCMYOK-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.20
Rot. Bonds7

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

1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol (PubChem CID 146253156) has the molecular formula C21H20FN5OS and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
PubChem CID146253156
Molecular FormulaC21H20FN5OS
Molecular Weight409.49 g/mol
Exact Mass409.14
IUPAC Name1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
SMILESCNc1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cn2)cn1
InChIInChI=1S/C21H20FN5OS/c1-23-20-7-3-13(10-26-20)17-5-2-14(11-25-17)21-27-18-6-4-15(8-19(18)29-21)24-12-16(28)9-22/h2-8,10-11,16,24,28H,9,12H2,1H3,(H,23,26)
InChIKeyMFGNKSCCUCMYOK-UHFFFAOYSA-N
XLogP4.20
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
The IUPAC name of 1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol (CID 146253156) is 1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol.
What is the SMILES notation for 1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
The canonical SMILES for 1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol is CNc1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cn2)cn1.
What is the InChIKey of 1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
The InChIKey is MFGNKSCCUCMYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5OS/c1-23-20-7-3-13(10-26-20)17-5-2-14(11-25-17)21-27-18-6-4-15(8-19(18)29-21)24-12-16(28)9-22/h2-8,10-11,16,24,28H,9,12H2,1H3,(H,23,26).
What are the key properties of 1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol has a molecular weight of 409.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[[2-[6-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol is sourced from PubChem (CID 146253156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).