(3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

C20H22F2N6OS2 — CID 154653554

IUPAC(3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC(F)(F)C4)cc3s2)nc1
InChIInChI=1S/C20H22F2N6OS2/c1-12(6-23-18-24-8-14(30-2)9-25-18)7-26-19-27-15-4-3-13(5-16(15)31-19)17(29)28-10-20(21,22)11-28/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,26,27)(H,23,24,25)/t12-/m0/s1
InChIKeyDMNAKCBTJUYDIR-LBPRGKRZSA-N
MW464.57 g/mol
LogP4.06
Rot. Bonds8

About (3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone

(3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653554) has the molecular formula C20H22F2N6OS2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653554
Molecular FormulaC20H22F2N6OS2
Molecular Weight464.57 g/mol
Exact Mass464.13
IUPAC Name(3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC(F)(F)C4)cc3s2)nc1
InChIInChI=1S/C20H22F2N6OS2/c1-12(6-23-18-24-8-14(30-2)9-25-18)7-26-19-27-15-4-3-13(5-16(15)31-19)17(29)28-10-20(21,22)11-28/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,26,27)(H,23,24,25)/t12-/m0/s1
InChIKeyDMNAKCBTJUYDIR-LBPRGKRZSA-N
XLogP4.06
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653554) is (3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N4CC(F)(F)C4)cc3s2)nc1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is DMNAKCBTJUYDIR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22F2N6OS2/c1-12(6-23-18-24-8-14(30-2)9-25-18)7-26-19-27-15-4-3-13(5-16(15)31-19)17(29)28-10-20(21,22)11-28/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,26,27)(H,23,24,25)/t12-/m0/s1.
What are the key properties of (3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 464.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).