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

C24H25N5OS — CID 169279412

IUPAC2-[(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
SMILESNc1nc2ccc([C@@H]3Nc4ccc5c(cnn5CCO)c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1
InChIInChI=1S/C24H25N5OS/c25-24-28-16-4-3-14(10-19(16)31-24)23-21-13-2-1-12(9-13)20(21)22-15-11-26-29(7-8-30)18(15)6-5-17(22)27-23/h3-6,10-13,20-21,23,27,30H,1-2,7-9H2,(H2,25,28)/t12?,13?,20-,21+,23-/m0/s1
InChIKeyRZSDDIIEEPGIMA-PPGGPJAGSA-N
MW431.57 g/mol
LogP4.52
Rot. Bonds3

About 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

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 (PubChem CID 169279412) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID169279412
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name2-[(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
SMILESNc1nc2ccc([C@@H]3Nc4ccc5c(cnn5CCO)c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1
InChIInChI=1S/C24H25N5OS/c25-24-28-16-4-3-14(10-19(16)31-24)23-21-13-2-1-12(9-13)20(21)22-15-11-26-29(7-8-30)18(15)6-5-17(22)27-23/h3-6,10-13,20-21,23,27,30H,1-2,7-9H2,(H2,25,28)/t12?,13?,20-,21+,23-/m0/s1
InChIKeyRZSDDIIEEPGIMA-PPGGPJAGSA-N
XLogP4.52
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
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
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
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
[3-amino-5-[(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]indazol-1-yl]methyl N-(2-phosphonooxyethyl)carbamate
CID 169279440
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
6-pyrazol-1-yl-1,3-benzothiazol-2-amine
CID 82393654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2ccc([C@@H]3Nc4ccc5c(cnn5CCO)c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1.
What is the InChIKey of 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?
The InChIKey is RZSDDIIEEPGIMA-PPGGPJAGSA-N. The full InChI is InChI=1S/C24H25N5OS/c25-24-28-16-4-3-14(10-19(16)31-24)23-21-13-2-1-12(9-13)20(21)22-15-11-26-29(7-8-30)18(15)6-5-17(22)27-23/h3-6,10-13,20-21,23,27,30H,1-2,7-9H2,(H2,25,28)/t12?,13?,20-,21+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 431.57 g/mol, XLogP of 4.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169279412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).