6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine

C21H22N6O2S2 — CID 169279398

IUPAC6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine
SMILESCS(=O)(=O)N1CCC[C@H]2[C@@H](c3ccc4nc(N)sc4c3)Nc3ccc4[nH]ncc4c3[C@H]21
InChIInChI=1S/C21H22N6O2S2/c1-31(28,29)27-8-2-3-12-19(11-4-5-15-17(9-11)30-21(22)25-15)24-16-7-6-14-13(10-23-26-14)18(16)20(12)27/h4-7,9-10,12,19-20,24H,2-3,8H2,1H3,(H2,22,25)(H,23,26)/t12-,19+,20-/m0/s1
InChIKeyWMMVZGAUUQMKOL-KNMUDHKVSA-N
MW454.58 g/mol
LogP3.63
Rot. Bonds2

About 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine

6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine (PubChem CID 169279398) has the molecular formula C21H22N6O2S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine
PubChem CID169279398
Molecular FormulaC21H22N6O2S2
Molecular Weight454.58 g/mol
Exact Mass454.12
IUPAC Name6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine
SMILESCS(=O)(=O)N1CCC[C@H]2[C@@H](c3ccc4nc(N)sc4c3)Nc3ccc4[nH]ncc4c3[C@H]21
InChIInChI=1S/C21H22N6O2S2/c1-31(28,29)27-8-2-3-12-19(11-4-5-15-17(9-11)30-21(22)25-15)24-16-7-6-14-13(10-23-26-14)18(16)20(12)27/h4-7,9-10,12,19-20,24H,2-3,8H2,1H3,(H2,22,25)(H,23,26)/t12-,19+,20-/m0/s1
InChIKeyWMMVZGAUUQMKOL-KNMUDHKVSA-N
XLogP3.63
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

(2R,13R,14S,16S,17R)-13-(2-amino-1,3-benzothiazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene-16,17-diol
CID 169279509
5-[(2S,6R,7R)-3,8,13,14-tetrazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),10,12(16),14-tetraen-7-yl]-1H-indazol-3-amine
CID 169279457
6-(9-methyl-3H-pyrazolo[4,5-f]quinolin-7-yl)-1,3-benzothiazol-2-amine
CID 171714525
2-[(2S,13R,14R)-13-(2-amino-1,3-benzothiazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-7-yl]ethanol
CID 169279412
(2S)-2-[(2-amino-1,3-benzothiazol-6-yl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 87939442
6-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-1,3-benzoxazol-2-amine
CID 169279415
13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
CID 169279551
1-methyl-5-[(1R,2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]indazol-3-amine
CID 169279424
6-methylsulfonyl-1,3-benzothiazol-2-amine;hydrochloride
CID 53433226
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 65349298

Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine (CID 169279398) is 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine is CS(=O)(=O)N1CCC[C@H]2[C@@H](c3ccc4nc(N)sc4c3)Nc3ccc4[nH]ncc4c3[C@H]21.
What is the InChIKey of 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine?
The InChIKey is WMMVZGAUUQMKOL-KNMUDHKVSA-N. The full InChI is InChI=1S/C21H22N6O2S2/c1-31(28,29)27-8-2-3-12-19(11-4-5-15-17(9-11)30-21(22)25-15)24-16-7-6-14-13(10-23-26-14)18(16)20(12)27/h4-7,9-10,12,19-20,24H,2-3,8H2,1H3,(H2,22,25)(H,23,26)/t12-,19+,20-/m0/s1.
What are the key properties of 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine?
6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine has a molecular weight of 454.58 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,5S,11cS)-1-methylsulfonyl-2,3,4,4a,5,6,9,11c-octahydroindazolo[5,4-h][1,6]naphthyridin-5-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 169279398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).