1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one

C11H16ClN3OS — CID 80609359

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3OS/c1-11(2)4-3-9(16)15(6-5-11)7-8-13-14-10(12)17-8/h3-7H2,1-2H3
InChIKeyCPYZSVSDIBUIJR-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.73
Rot. Bonds2

About 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one (PubChem CID 80609359) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one
PubChem CID80609359
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one
SMILESCC1(C)CCC(=O)N(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3OS/c1-11(2)4-3-9(16)15(6-5-11)7-8-13-14-10(12)17-8/h3-7H2,1-2H3
InChIKeyCPYZSVSDIBUIJR-UHFFFAOYSA-N
XLogP2.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one (CID 80609359) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one is CC1(C)CCC(=O)N(Cc2nnc(Cl)s2)CC1.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one?
The InChIKey is CPYZSVSDIBUIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-11(2)4-3-9(16)15(6-5-11)7-8-13-14-10(12)17-8/h3-7H2,1-2H3.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one has a molecular weight of 273.79 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one is sourced from PubChem (CID 80609359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).