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-benzothiazole

C22H20N4S — CID 169279607

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-benzothiazole
SMILESc1nc2ccc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1
InChIInChI=1S/C22H20N4S/c1-2-12-7-11(1)19-20(12)22(13-3-4-16-18(8-13)27-10-23-16)25-17-6-5-15-14(21(17)19)9-24-26-15/h3-6,8-12,19-20,22,25H,1-2,7H2,(H,24,26)/t11?,12?,19-,20+,22-/m0/s1
InChIKeyLBCPGZWROMGHPC-MDUYRWAASA-N
MW372.50 g/mol
LogP5.47
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-benzothiazole

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-benzothiazole (PubChem CID 169279607) has the molecular formula C22H20N4S and a molecular weight of 372.50 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-benzothiazole.

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-benzothiazole
PubChem CID169279607
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
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-benzothiazole
SMILESc1nc2ccc([C@@H]3Nc4ccc5[nH]ncc5c4[C@H]4C5CCC(C5)[C@@H]34)cc2s1
InChIInChI=1S/C22H20N4S/c1-2-12-7-11(1)19-20(12)22(13-3-4-16-18(8-13)27-10-23-16)25-17-6-5-15-14(21(17)19)9-24-26-15/h3-6,8-12,19-20,22,25H,1-2,7H2,(H,24,26)/t11?,12?,19-,20+,22-/m0/s1
InChIKeyLBCPGZWROMGHPC-MDUYRWAASA-N
XLogP5.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzothiazole with MolForge

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Related Compounds

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
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
(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
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
13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279463
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
(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267
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
3-fluoro-4-(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 169279380
13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279536
2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
6-[(1R,2S,13R,14R,15R)-10-bromo-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraen-13-yl]-1H-indazol-3-amine
CID 170247391

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-benzothiazole?
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-benzothiazole (CID 169279607) 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-benzothiazole.
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-benzothiazole?
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-benzothiazole is c1nc2ccc([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-benzothiazole?
The InChIKey is LBCPGZWROMGHPC-MDUYRWAASA-N. The full InChI is InChI=1S/C22H20N4S/c1-2-12-7-11(1)19-20(12)22(13-3-4-16-18(8-13)27-10-23-16)25-17-6-5-15-14(21(17)19)9-24-26-15/h3-6,8-12,19-20,22,25H,1-2,7H2,(H,24,26)/t11?,12?,19-,20+,22-/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-benzothiazole?
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-benzothiazole has a molecular weight of 372.50 g/mol, XLogP of 5.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 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-benzothiazole is sourced from PubChem (CID 169279607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).