6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine

C20H20N6S — CID 162431124

IUPAC6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc([C@H]3Nc4ccc5[nH]ncc5c4C4NCCC[C@H]43)cc2s1
InChIInChI=1S/C20H20N6S/c21-20-25-14-4-3-10(8-16(14)27-20)18-11-2-1-7-22-19(11)17-12-9-23-26-13(12)5-6-15(17)24-18/h3-6,8-9,11,18-19,22,24H,1-2,7H2,(H2,21,25)(H,23,26)/t11-,18+,19?/m0/s1
InChIKeySJXWONIYPWPOIF-WOZNMKNBSA-N
MW376.49 g/mol
LogP3.96
Rot. Bonds1

About 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine

6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine (PubChem CID 162431124) has the molecular formula C20H20N6S and a molecular weight of 376.49 g/mol. Its IUPAC name is 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine
PubChem CID162431124
Molecular FormulaC20H20N6S
Molecular Weight376.49 g/mol
Exact Mass376.15
IUPAC Name6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc([C@H]3Nc4ccc5[nH]ncc5c4C4NCCC[C@H]43)cc2s1
InChIInChI=1S/C20H20N6S/c21-20-25-14-4-3-10(8-16(14)27-20)18-11-2-1-7-22-19(11)17-12-9-23-26-13(12)5-6-15(17)24-18/h3-6,8-9,11,18-19,22,24H,1-2,7H2,(H2,21,25)(H,23,26)/t11-,18+,19?/m0/s1
InChIKeySJXWONIYPWPOIF-WOZNMKNBSA-N
XLogP3.96
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine (CID 162431124) is 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc([C@H]3Nc4ccc5[nH]ncc5c4C4NCCC[C@H]43)cc2s1.
What is the InChIKey of 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine?
The InChIKey is SJXWONIYPWPOIF-WOZNMKNBSA-N. The full InChI is InChI=1S/C20H20N6S/c21-20-25-14-4-3-10(8-16(14)27-20)18-11-2-1-7-22-19(11)17-12-9-23-26-13(12)5-6-15(17)24-18/h3-6,8-9,11,18-19,22,24H,1-2,7H2,(H2,21,25)(H,23,26)/t11-,18+,19?/m0/s1.
What are the key properties of 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine?
6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine has a molecular weight of 376.49 g/mol, XLogP of 3.96, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aR,5S)-2,3,4,4a,5,6,9,11c-octahydro-1H-indazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162431124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).