6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine

C20H19N5OS — CID 170247187

IUPAC6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc([C@H]3Nc4ccc5[nH]ncc5c4[C@H]4OCCC[C@@H]34)cc2s1
InChIInChI=1S/C20H19N5OS/c21-20-24-14-4-3-10(8-16(14)27-20)18-11-2-1-7-26-19(11)17-12-9-22-25-13(12)5-6-15(17)23-18/h3-6,8-9,11,18-19,23H,1-2,7H2,(H2,21,24)(H,22,25)/t11-,18+,19-/m0/s1
InChIKeyVSPMMIWJLPLAAQ-SYURPWHHSA-N
MW377.47 g/mol
LogP4.39
Rot. Bonds1

About 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine

6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine (PubChem CID 170247187) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine
PubChem CID170247187
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc([C@H]3Nc4ccc5[nH]ncc5c4[C@H]4OCCC[C@@H]34)cc2s1
InChIInChI=1S/C20H19N5OS/c21-20-24-14-4-3-10(8-16(14)27-20)18-11-2-1-7-26-19(11)17-12-9-22-25-13(12)5-6-15(17)23-18/h3-6,8-9,11,18-19,23H,1-2,7H2,(H2,21,24)(H,22,25)/t11-,18+,19-/m0/s1
InChIKeyVSPMMIWJLPLAAQ-SYURPWHHSA-N
XLogP4.39
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine (CID 170247187) is 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc([C@H]3Nc4ccc5[nH]ncc5c4[C@H]4OCCC[C@@H]34)cc2s1.
What is the InChIKey of 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine?
The InChIKey is VSPMMIWJLPLAAQ-SYURPWHHSA-N. The full InChI is InChI=1S/C20H19N5OS/c21-20-24-14-4-3-10(8-16(14)27-20)18-11-2-1-7-26-19(11)17-12-9-22-25-13(12)5-6-15(17)23-18/h3-6,8-9,11,18-19,23H,1-2,7H2,(H2,21,24)(H,22,25)/t11-,18+,19-/m0/s1.
What are the key properties of 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine?
6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine has a molecular weight of 377.47 g/mol, XLogP of 4.39, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,7S,8S)-3-oxa-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),11,13(17),15-tetraen-8-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170247187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).