2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole

C17H18BrN5OS — CID 136640184

IUPAC2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole
SMILESCc1cc(Br)ccc1C1SCC(C)Nc2c1c(-c1nnco1)nn2C
InChIInChI=1S/C17H18BrN5OS/c1-9-6-11(18)4-5-12(9)15-13-14(17-21-19-8-24-17)22-23(3)16(13)20-10(2)7-25-15/h4-6,8,10,15,20H,7H2,1-3H3
InChIKeyCZWBTOJNQXYINE-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.18
Rot. Bonds2

About 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole

2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole (PubChem CID 136640184) has the molecular formula C17H18BrN5OS and a molecular weight of 420.34 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole
PubChem CID136640184
Molecular FormulaC17H18BrN5OS
Molecular Weight420.34 g/mol
Exact Mass419.04
IUPAC Name2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole
SMILESCc1cc(Br)ccc1C1SCC(C)Nc2c1c(-c1nnco1)nn2C
InChIInChI=1S/C17H18BrN5OS/c1-9-6-11(18)4-5-12(9)15-13-14(17-21-19-8-24-17)22-23(3)16(13)20-10(2)7-25-15/h4-6,8,10,15,20H,7H2,1-3H3
InChIKeyCZWBTOJNQXYINE-UHFFFAOYSA-N
XLogP4.18
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole (CID 136640184) is 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole is Cc1cc(Br)ccc1C1SCC(C)Nc2c1c(-c1nnco1)nn2C.
What is the InChIKey of 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole?
The InChIKey is CZWBTOJNQXYINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5OS/c1-9-6-11(18)4-5-12(9)15-13-14(17-21-19-8-24-17)22-23(3)16(13)20-10(2)7-25-15/h4-6,8,10,15,20H,7H2,1-3H3.
What are the key properties of 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole?
2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole has a molecular weight of 420.34 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-methylphenyl)-1,7-dimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 136640184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).