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

C13H20ClN3OS — CID 80618199

IUPAC(4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone
SMILESCC(C)(C)C1CCCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3OS/c1-13(2,3)9-5-4-7-17(8-6-9)11(18)10-15-16-12(14)19-10/h9H,4-8H2,1-3H3
InChIKeyNBPHVHKLQXIBOR-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.48
Rot. Bonds1

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

(4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone (PubChem CID 80618199) has the molecular formula C13H20ClN3OS and a molecular weight of 301.84 g/mol. Its IUPAC name is (4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone.

Molecular Properties

Compound Name(4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone
PubChem CID80618199
Molecular FormulaC13H20ClN3OS
Molecular Weight301.84 g/mol
Exact Mass301.10
IUPAC Name(4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone
SMILESCC(C)(C)C1CCCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3OS/c1-13(2,3)9-5-4-7-17(8-6-9)11(18)10-15-16-12(14)19-10/h9H,4-8H2,1-3H3
InChIKeyNBPHVHKLQXIBOR-UHFFFAOYSA-N
XLogP3.48
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone?
The IUPAC name of (4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone (CID 80618199) is (4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone.
What is the SMILES notation for (4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone?
The canonical SMILES for (4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone is CC(C)(C)C1CCCN(C(=O)c2nnc(Cl)s2)CC1.
What is the InChIKey of (4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone?
The InChIKey is NBPHVHKLQXIBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3OS/c1-13(2,3)9-5-4-7-17(8-6-9)11(18)10-15-16-12(14)19-10/h9H,4-8H2,1-3H3.
What are the key properties of (4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone?
(4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone has a molecular weight of 301.84 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylazepan-1-yl)-(5-chloro-1,3,4-thiadiazol-2-yl)methanone is sourced from PubChem (CID 80618199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).