(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

C21H20FN5O3S — CID 126700807

IUPAC(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1F)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H20FN5O3S/c1-10(19(23)28)30-11-8-14-17-15(9-11)29-7-3-2-6-27(17)20(25-14)12-4-5-13-18(16(12)22)31-21(24)26-13/h4-5,8-10H,2-3,6-7H2,1H3,(H2,23,28)(H2,24,26)/t10-/m0/s1
InChIKeyRBXDOZSCABZICY-JTQLQIEISA-N
MW441.49 g/mol
LogP3.46
Rot. Bonds4

About (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide

(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (PubChem CID 126700807) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
PubChem CID126700807
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide
SMILESC[C@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1F)n3CCCCO2)C(N)=O
InChIInChI=1S/C21H20FN5O3S/c1-10(19(23)28)30-11-8-14-17-15(9-11)29-7-3-2-6-27(17)20(25-14)12-4-5-13-18(16(12)22)31-21(24)26-13/h4-5,8-10H,2-3,6-7H2,1H3,(H2,23,28)(H2,24,26)/t10-/m0/s1
InChIKeyRBXDOZSCABZICY-JTQLQIEISA-N
XLogP3.46
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The IUPAC name of (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide (CID 126700807) is (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The canonical SMILES for (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is C[C@H](Oc1cc2c3c(c1)nc(-c1ccc4nc(N)sc4c1F)n3CCCCO2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
The InChIKey is RBXDOZSCABZICY-JTQLQIEISA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-10(19(23)28)30-11-8-14-17-15(9-11)29-7-3-2-6-27(17)20(25-14)12-4-5-13-18(16(12)22)31-21(24)26-13/h4-5,8-10H,2-3,6-7H2,1H3,(H2,23,28)(H2,24,26)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide?
(2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide has a molecular weight of 441.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-amino-7-fluoro-1,3-benzothiazol-6-yl)-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-6-yl]oxy]propanamide is sourced from PubChem (CID 126700807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).