(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

C22H21N5O2S — CID 169279509

IUPAC(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
SMILESNc1nc2ccc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4C5CC([C@@H]34)[C@H](O)[C@@H]5O)cc2s1
InChIInChI=1S/C22H21N5O2S/c23-22-26-13-2-1-8(5-15(13)30-22)19-18-10-6-9(20(28)21(10)29)17(18)16-11-7-24-27-12(11)3-4-14(16)25-19/h1-5,7,9-10,17-21,25,28-29H,6H2,(H2,23,26)(H,24,27)/t9?,10?,17-,18-,19+,20-,21+/m1/s1
InChIKeyRSDATCYUXXOQNV-ASTHMDAISA-N
MW419.51 g/mol
LogP2.99
Rot. Bonds1

About (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

(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 (PubChem CID 169279509) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169279509
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name(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
SMILESNc1nc2ccc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4C5CC([C@@H]34)[C@H](O)[C@@H]5O)cc2s1
InChIInChI=1S/C22H21N5O2S/c23-22-26-13-2-1-8(5-15(13)30-22)19-18-10-6-9(20(28)21(10)29)17(18)16-11-7-24-27-12(11)3-4-14(16)25-19/h1-5,7,9-10,17-21,25,28-29H,6H2,(H2,23,26)(H,24,27)/t9?,10?,17-,18-,19+,20-,21+/m1/s1
InChIKeyRSDATCYUXXOQNV-ASTHMDAISA-N
XLogP2.99
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

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
(1R,2R,13R,14S,15S,16S,17R)-16,17-dihydroxy-13-(1H-indazol-5-yl)-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),9-trien-6-one
CID 169279508
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
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
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
(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
5-[(2R,13R,14S,16S,17R)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-methylbenzonitrile
CID 170246635
5-[(2R,14S,16S)-16,17-dihydroxy-7,12-diazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-2-fluorobenzonitrile
CID 166924117
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
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
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc2ccc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4C5CC([C@@H]34)[C@H](O)[C@@H]5O)cc2s1.
What is the InChIKey of (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?
The InChIKey is RSDATCYUXXOQNV-ASTHMDAISA-N. The full InChI is InChI=1S/C22H21N5O2S/c23-22-26-13-2-1-8(5-15(13)30-22)19-18-10-6-9(20(28)21(10)29)17(18)16-11-7-24-27-12(11)3-4-14(16)25-19/h1-5,7,9-10,17-21,25,28-29H,6H2,(H2,23,26)(H,24,27)/t9?,10?,17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.51 g/mol, XLogP of 2.99, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169279509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).