2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole

C20H23N7OS — CID 171323929

IUPAC2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole
SMILESCCc1nnc2c(N3CCCN(c4nc5cc(OC)ccc5s4)CC3)nccn12
InChIInChI=1S/C20H23N7OS/c1-3-17-23-24-19-18(21-7-10-27(17)19)25-8-4-9-26(12-11-25)20-22-15-13-14(28-2)5-6-16(15)29-20/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3
InChIKeyVERZVBLMGVVHPY-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.02
Rot. Bonds4

About 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole

2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole (PubChem CID 171323929) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole
PubChem CID171323929
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole
SMILESCCc1nnc2c(N3CCCN(c4nc5cc(OC)ccc5s4)CC3)nccn12
InChIInChI=1S/C20H23N7OS/c1-3-17-23-24-19-18(21-7-10-27(17)19)25-8-4-9-26(12-11-25)20-22-15-13-14(28-2)5-6-16(15)29-20/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3
InChIKeyVERZVBLMGVVHPY-UHFFFAOYSA-N
XLogP3.02
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole 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

2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 16941535
2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 155981248
1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171336024
5-methoxy-N-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-yl]-1,3-benzothiazol-2-amine
CID 171327687
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
8-[4-[(2-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 171327374
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 163346079
3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 133478743
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-N,5-dimethylpyrimidin-2-amine
CID 171328991
2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole
CID 163349331
2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole
CID 171326826

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole (CID 171323929) is 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole is CCc1nnc2c(N3CCCN(c4nc5cc(OC)ccc5s4)CC3)nccn12.
What is the InChIKey of 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole?
The InChIKey is VERZVBLMGVVHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c1-3-17-23-24-19-18(21-7-10-27(17)19)25-8-4-9-26(12-11-25)20-22-15-13-14(28-2)5-6-16(15)29-20/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole?
2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole has a molecular weight of 409.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole is sourced from PubChem (CID 171323929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).