6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine

C22H20FN5S — CID 169279531

IUPAC6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc([C@@H]3Nc4c(F)cc5[nH]ncc5c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1
InChIInChI=1S/C22H20FN5S/c23-13-7-15-12(8-25-28-15)19-17-9-1-2-10(5-9)18(17)20(27-21(13)19)11-3-4-14-16(6-11)29-22(24)26-14/h3-4,6-10,17-18,20,27H,1-2,5H2,(H2,24,26)(H,25,28)/t9?,10?,17-,18+,20-/m0/s1
InChIKeyOWBLUKFVPZASKY-VXOARNSXSA-N
MW405.50 g/mol
LogP5.19
Rot. Bonds1

About 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine

6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine (PubChem CID 169279531) has the molecular formula C22H20FN5S and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine
PubChem CID169279531
Molecular FormulaC22H20FN5S
Molecular Weight405.50 g/mol
Exact Mass405.14
IUPAC Name6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc([C@@H]3Nc4c(F)cc5[nH]ncc5c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1
InChIInChI=1S/C22H20FN5S/c23-13-7-15-12(8-25-28-15)19-17-9-1-2-10(5-9)18(17)20(27-21(13)19)11-3-4-14-16(6-11)29-22(24)26-14/h3-4,6-10,17-18,20,27H,1-2,5H2,(H2,24,26)(H,25,28)/t9?,10?,17-,18+,20-/m0/s1
InChIKeyOWBLUKFVPZASKY-VXOARNSXSA-N
XLogP5.19
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine (CID 169279531) is 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc([C@@H]3Nc4c(F)cc5[nH]ncc5c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1.
What is the InChIKey of 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine?
The InChIKey is OWBLUKFVPZASKY-VXOARNSXSA-N. The full InChI is InChI=1S/C22H20FN5S/c23-13-7-15-12(8-25-28-15)19-17-9-1-2-10(5-9)18(17)20(27-21(13)19)11-3-4-14-16(6-11)29-22(24)26-14/h3-4,6-10,17-18,20,27H,1-2,5H2,(H2,24,26)(H,25,28)/t9?,10?,17-,18+,20-/m0/s1.
What are the key properties of 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine?
6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine has a molecular weight of 405.50 g/mol, XLogP of 5.19, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,13R,14R)-10-fluoro-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169279531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).