6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

C15H12N4O2S — CID 94961415

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCc1nn2c(C#N)c(-c3ccc4c(c3)OCCCO4)nc2s1
InChIInChI=1S/C15H12N4O2S/c1-9-18-19-11(8-16)14(17-15(19)22-9)10-3-4-12-13(7-10)21-6-2-5-20-12/h3-4,7H,2,5-6H2,1H3
InChIKeyIWUBEJQTZIDCAT-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.80
Rot. Bonds1

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (PubChem CID 94961415) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
PubChem CID94961415
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCc1nn2c(C#N)c(-c3ccc4c(c3)OCCCO4)nc2s1
InChIInChI=1S/C15H12N4O2S/c1-9-18-19-11(8-16)14(17-15(19)22-9)10-3-4-12-13(7-10)21-6-2-5-20-12/h3-4,7H,2,5-6H2,1H3
InChIKeyIWUBEJQTZIDCAT-UHFFFAOYSA-N
XLogP2.80
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219083
6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961223
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyridine-3-carbonitrile
CID 82122780
2-cyclopropyl-6-(4-fluoro-3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219460
2-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonitrile
CID 116854104
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-2,5-diamine
CID 82342225
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylimidazo[1,2-a]pyridine-6-carbonitrile
CID 82060365
6-(4-fluoro-3-methylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219457
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823432
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 82355851
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 36749666
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (CID 94961415) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is Cc1nn2c(C#N)c(-c3ccc4c(c3)OCCCO4)nc2s1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The InChIKey is IWUBEJQTZIDCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-9-18-19-11(8-16)14(17-15(19)22-9)10-3-4-12-13(7-10)21-6-2-5-20-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile has a molecular weight of 312.35 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is sourced from PubChem (CID 94961415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).