3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide

C20H19F2N5O2S — CID 123705512

IUPAC3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide
SMILESCCC(F)(F)c1cc(C(N)=O)cc(Nc2nc3c(ccc4c3ncn4C)s2)c1OC
InChIInChI=1S/C20H19F2N5O2S/c1-4-20(21,22)11-7-10(18(23)28)8-12(17(11)29-3)25-19-26-16-14(30-19)6-5-13-15(16)24-9-27(13)2/h5-9H,4H2,1-3H3,(H2,23,28)(H,25,26)
InChIKeyKRISVRJAYNIRRU-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.54
Rot. Bonds6

About 3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide

3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide (PubChem CID 123705512) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide
PubChem CID123705512
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide
SMILESCCC(F)(F)c1cc(C(N)=O)cc(Nc2nc3c(ccc4c3ncn4C)s2)c1OC
InChIInChI=1S/C20H19F2N5O2S/c1-4-20(21,22)11-7-10(18(23)28)8-12(17(11)29-3)25-19-26-16-14(30-19)6-5-13-15(16)24-9-27(13)2/h5-9H,4H2,1-3H3,(H2,23,28)(H,25,26)
InChIKeyKRISVRJAYNIRRU-UHFFFAOYSA-N
XLogP4.54
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide?
The IUPAC name of 3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide (CID 123705512) is 3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide.
What is the SMILES notation for 3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide?
The canonical SMILES for 3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide is CCC(F)(F)c1cc(C(N)=O)cc(Nc2nc3c(ccc4c3ncn4C)s2)c1OC.
What is the InChIKey of 3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide?
The InChIKey is KRISVRJAYNIRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-4-20(21,22)11-7-10(18(23)28)8-12(17(11)29-3)25-19-26-16-14(30-19)6-5-13-15(16)24-9-27(13)2/h5-9H,4H2,1-3H3,(H2,23,28)(H,25,26).
What are the key properties of 3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide?
3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide has a molecular weight of 431.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropropyl)-4-methoxy-5-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzamide is sourced from PubChem (CID 123705512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).