6-[(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]-1,3-benzothiazol-2-amine

C22H21N5S — CID 162431123

IUPAC6-[(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]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1
InChIInChI=1S/C22H21N5S/c23-22-26-15-4-3-12(8-17(15)28-22)21-19-11-2-1-10(7-11)18(19)20-13-9-24-27-14(13)5-6-16(20)25-21/h3-6,8-11,18-19,21,25H,1-2,7H2,(H2,23,26)(H,24,27)/t10?,11?,18-,19+,21-/m0/s1
InChIKeyUZYTZGAWBDOABT-OQUGKTIRSA-N
MW387.51 g/mol
LogP5.05
Rot. Bonds1

About 6-[(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]-1,3-benzothiazol-2-amine

6-[(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]-1,3-benzothiazol-2-amine (PubChem CID 162431123) has the molecular formula C22H21N5S and a molecular weight of 387.51 g/mol. Its IUPAC name is 6-[(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]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(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]-1,3-benzothiazol-2-amine
PubChem CID162431123
Molecular FormulaC22H21N5S
Molecular Weight387.51 g/mol
Exact Mass387.15
IUPAC Name6-[(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]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1
InChIInChI=1S/C22H21N5S/c23-22-26-15-4-3-12(8-17(15)28-22)21-19-11-2-1-10(7-11)18(19)20-13-9-24-27-14(13)5-6-16(20)25-21/h3-6,8-11,18-19,21,25H,1-2,7H2,(H2,23,26)(H,24,27)/t10?,11?,18-,19+,21-/m0/s1
InChIKeyUZYTZGAWBDOABT-OQUGKTIRSA-N
XLogP5.05
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(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]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(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]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(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]-1,3-benzothiazol-2-amine (CID 162431123) is 6-[(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]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(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]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(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]-1,3-benzothiazol-2-amine is Nc1nc2ccc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1.
What is the InChIKey of 6-[(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]-1,3-benzothiazol-2-amine?
The InChIKey is UZYTZGAWBDOABT-OQUGKTIRSA-N. The full InChI is InChI=1S/C22H21N5S/c23-22-26-15-4-3-12(8-17(15)28-22)21-19-11-2-1-10(7-11)18(19)20-13-9-24-27-14(13)5-6-16(20)25-21/h3-6,8-11,18-19,21,25H,1-2,7H2,(H2,23,26)(H,24,27)/t10?,11?,18-,19+,21-/m0/s1.
What are the key properties of 6-[(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]-1,3-benzothiazol-2-amine?
6-[(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]-1,3-benzothiazol-2-amine has a molecular weight of 387.51 g/mol, XLogP of 5.05, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(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]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162431123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).