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

C13H20ClN3OS — CID 80611596

IUPAC5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3OS/c1-13(2,3)9-4-5-11(18)17(7-6-9)8-10-15-16-12(14)19-10/h9H,4-8H2,1-3H3
InChIKeyAAEXWYDDMYZVNC-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.37
Rot. Bonds2

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

5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one (PubChem CID 80611596) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is 5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one
PubChem CID80611596
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one
SMILESCC(C)(C)C1CCC(=O)N(Cc2nnc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3OS/c1-13(2,3)9-4-5-11(18)17(7-6-9)8-10-15-16-12(14)19-10/h9H,4-8H2,1-3H3
InChIKeyAAEXWYDDMYZVNC-UHFFFAOYSA-N
XLogP3.37
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-Amino-1,3,4-thiadiazol-2-yl)methyl]-5-tert-butylazepan-2-one
CID 80607830
1-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one
CID 80609204
1-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-5,5-dimethylazepan-2-one
CID 80609359
1-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-5-ethylazepan-2-one
CID 80611315
1-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propylazepan-2-one
CID 80611316
1-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-5-methylazepan-2-one
CID 80611446
1-[(5-Chloro-1,3,4-thiadiazol-2-yl)methyl]-5-propan-2-ylazepan-2-one
CID 80611447
(5-Chloro-1,3,4-thiadiazol-2-yl)-(4-ethylazepan-1-yl)methanone
CID 80617845
(5-Chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone
CID 80617846
(5-Chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone
CID 80617850
(5-Chloro-1,3,4-thiadiazol-2-yl)-(4-methylazepan-1-yl)methanone
CID 80618026
(5-Chloro-1,3,4-thiadiazol-2-yl)-(4-propan-2-ylazepan-1-yl)methanone
CID 80618030

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one?
The IUPAC name of 5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one (CID 80611596) is 5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one.
What is the SMILES notation for 5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one?
The canonical SMILES for 5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one is CC(C)(C)C1CCC(=O)N(Cc2nnc(Cl)s2)CC1.
What is the InChIKey of 5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one?
The InChIKey is AAEXWYDDMYZVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-13(2,3)9-4-5-11(18)17(7-6-9)8-10-15-16-12(14)19-10/h9H,4-8H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one?
5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one has a molecular weight of 301.84 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]azepan-2-one is sourced from PubChem (CID 80611596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).