[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone

C16H19N3O2S — CID 94645487

IUPAC[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2csnn2)cc1
InChIInChI=1S/C16H19N3O2S/c1-21-13-8-6-12(7-9-13)15-5-3-2-4-10-19(15)16(20)14-11-22-18-17-14/h6-9,11,15H,2-5,10H2,1H3/t15-/m1/s1
InChIKeyQRHWZCVUEMOGCR-OAHLLOKOSA-N
MW317.41 g/mol
LogP3.30
Rot. Bonds3

About [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone

[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone (PubChem CID 94645487) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone
PubChem CID94645487
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2csnn2)cc1
InChIInChI=1S/C16H19N3O2S/c1-21-13-8-6-12(7-9-13)15-5-3-2-4-10-19(15)16(20)14-11-22-18-17-14/h6-9,11,15H,2-5,10H2,1H3/t15-/m1/s1
InChIKeyQRHWZCVUEMOGCR-OAHLLOKOSA-N
XLogP3.30
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone?
The IUPAC name of [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone (CID 94645487) is [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone.
What is the SMILES notation for [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone?
The canonical SMILES for [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone is COc1ccc([C@H]2CCCCCN2C(=O)c2csnn2)cc1.
What is the InChIKey of [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone?
The InChIKey is QRHWZCVUEMOGCR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-21-13-8-6-12(7-9-13)15-5-3-2-4-10-19(15)16(20)14-11-22-18-17-14/h6-9,11,15H,2-5,10H2,1H3/t15-/m1/s1.
What are the key properties of [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone?
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone has a molecular weight of 317.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 94645487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).