2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole

C10H15BrN4S — CID 64623500

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole
SMILESBrc1nnc(N2CCCN3CCCC3C2)s1
InChIInChI=1S/C10H15BrN4S/c11-9-12-13-10(16-9)15-6-2-5-14-4-1-3-8(14)7-15/h8H,1-7H2
InChIKeyLMXNMKSSJZZNAE-UHFFFAOYSA-N
MW303.23 g/mol
LogP1.98
Rot. Bonds1

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole (PubChem CID 64623500) has the molecular formula C10H15BrN4S and a molecular weight of 303.23 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole
PubChem CID64623500
Molecular FormulaC10H15BrN4S
Molecular Weight303.23 g/mol
Exact Mass302.02
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole
SMILESBrc1nnc(N2CCCN3CCCC3C2)s1
InChIInChI=1S/C10H15BrN4S/c11-9-12-13-10(16-9)15-6-2-5-14-4-1-3-8(14)7-15/h8H,1-7H2
InChIKeyLMXNMKSSJZZNAE-UHFFFAOYSA-N
XLogP1.98
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole (CID 64623500) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole is Brc1nnc(N2CCCN3CCCC3C2)s1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole?
The InChIKey is LMXNMKSSJZZNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4S/c11-9-12-13-10(16-9)15-6-2-5-14-4-1-3-8(14)7-15/h8H,1-7H2.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole has a molecular weight of 303.23 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromo-1,3,4-thiadiazole is sourced from PubChem (CID 64623500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).