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

C12H18ClN3OS — CID 80617846

IUPAC(5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3OS/c1-2-4-9-5-3-7-16(8-6-9)11(17)10-14-15-12(13)18-10/h9H,2-8H2,1H3
InChIKeyVTHKUFSFACGTKK-UHFFFAOYSA-N
MW287.82 g/mol
LogP3.23
Rot. Bonds3

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

(5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone (PubChem CID 80617846) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is (5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone
PubChem CID80617846
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name(5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone
SMILESCCCC1CCCN(C(=O)c2nnc(Cl)s2)CC1
InChIInChI=1S/C12H18ClN3OS/c1-2-4-9-5-3-7-16(8-6-9)11(17)10-14-15-12(13)18-10/h9H,2-8H2,1H3
InChIKeyVTHKUFSFACGTKK-UHFFFAOYSA-N
XLogP3.23
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 53.23
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-propylazepan-1-yl)methanone?
The IUPAC name of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone (CID 80617846) is (5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone.
What is the SMILES notation for (5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone?
The canonical SMILES for (5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone is CCCC1CCCN(C(=O)c2nnc(Cl)s2)CC1.
What is the InChIKey of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone?
The InChIKey is VTHKUFSFACGTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-2-4-9-5-3-7-16(8-6-9)11(17)10-14-15-12(13)18-10/h9H,2-8H2,1H3.
What are the key properties of (5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone?
(5-chloro-1,3,4-thiadiazol-2-yl)-(4-propylazepan-1-yl)methanone has a molecular weight of 287.82 g/mol, XLogP of 3.23, 3 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-propylazepan-1-yl)methanone is sourced from PubChem (CID 80617846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).