(5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone

C11H16ClN3OS — CID 80617850

IUPAC(5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3OS/c1-11(2)4-3-6-15(7-5-11)9(16)8-13-14-10(12)17-8/h3-7H2,1-2H3
InChIKeySRPPDVDQKHPMGG-UHFFFAOYSA-N
MW273.79 g/mol
LogP2.84
Rot. Bonds1

About (5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone

(5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 80617850) has the molecular formula C11H16ClN3OS and a molecular weight of 273.79 g/mol. Its IUPAC name is (5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID80617850
Molecular FormulaC11H16ClN3OS
Molecular Weight273.79 g/mol
Exact Mass273.07
IUPAC Name(5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3OS/c1-11(2)4-3-6-15(7-5-11)9(16)8-13-14-10(12)17-8/h3-7H2,1-2H3
InChIKeySRPPDVDQKHPMGG-UHFFFAOYSA-N
XLogP2.84
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone (CID 80617850) is (5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2nnc(Cl)s2)CC1.
What is the InChIKey of (5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is SRPPDVDQKHPMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3OS/c1-11(2)4-3-6-15(7-5-11)9(16)8-13-14-10(12)17-8/h3-7H2,1-2H3.
What are the key properties of (5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone?
(5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 273.79 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3,4-thiadiazol-2-yl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 80617850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).