1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone

C21H19N5OS — CID 162638655

IUPAC1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
SMILESO=C(c1cccc2ncsc12)N1CCc2nc(Cc3ccccc3)nn2CC1
InChIInChI=1S/C21H19N5OS/c27-21(16-7-4-8-17-20(16)28-14-22-17)25-10-9-19-23-18(24-26(19)12-11-25)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2
InChIKeyUTVIUSQQWMUPMD-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.18
Rot. Bonds3

About 1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone

1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone (PubChem CID 162638655) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone.

Molecular Properties

Compound Name1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
PubChem CID162638655
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
SMILESO=C(c1cccc2ncsc12)N1CCc2nc(Cc3ccccc3)nn2CC1
InChIInChI=1S/C21H19N5OS/c27-21(16-7-4-8-17-20(16)28-14-22-17)25-10-9-19-23-18(24-26(19)12-11-25)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2
InChIKeyUTVIUSQQWMUPMD-UHFFFAOYSA-N
XLogP3.18
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The IUPAC name of 1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone (CID 162638655) is 1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone.
What is the SMILES notation for 1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The canonical SMILES for 1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone is O=C(c1cccc2ncsc12)N1CCc2nc(Cc3ccccc3)nn2CC1.
What is the InChIKey of 1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The InChIKey is UTVIUSQQWMUPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c27-21(16-7-4-8-17-20(16)28-14-22-17)25-10-9-19-23-18(24-26(19)12-11-25)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2.
What are the key properties of 1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone has a molecular weight of 389.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-7-yl-(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone is sourced from PubChem (CID 162638655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).