5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole

C13H22ClN3S — CID 86966660

IUPAC5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole
SMILESCC1CCC(C(C)C)N(Cc2nnsc2Cl)CC1
InChIInChI=1S/C13H22ClN3S/c1-9(2)12-5-4-10(3)6-7-17(12)8-11-13(14)18-16-15-11/h9-10,12H,4-8H2,1-3H3
InChIKeyLQFLLOXHFYQCTG-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.84
Rot. Bonds3

About 5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole

5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole (PubChem CID 86966660) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is 5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole.

Molecular Properties

Compound Name5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole
PubChem CID86966660
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC Name5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole
SMILESCC1CCC(C(C)C)N(Cc2nnsc2Cl)CC1
InChIInChI=1S/C13H22ClN3S/c1-9(2)12-5-4-10(3)6-7-17(12)8-11-13(14)18-16-15-11/h9-10,12H,4-8H2,1-3H3
InChIKeyLQFLLOXHFYQCTG-UHFFFAOYSA-N
XLogP3.84
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole?
The IUPAC name of 5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole (CID 86966660) is 5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole.
What is the SMILES notation for 5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole?
The canonical SMILES for 5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole is CC1CCC(C(C)C)N(Cc2nnsc2Cl)CC1.
What is the InChIKey of 5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole?
The InChIKey is LQFLLOXHFYQCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-9(2)12-5-4-10(3)6-7-17(12)8-11-13(14)18-16-15-11/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole?
5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole has a molecular weight of 287.86 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]thiadiazole is sourced from PubChem (CID 86966660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).