[2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone

C17H28N4OS — CID 46957328

IUPAC[2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCCCC1CN1CCCCCC1
InChIInChI=1S/C17H28N4OS/c1-2-15-16(23-19-18-15)17(22)21-12-8-5-9-14(21)13-20-10-6-3-4-7-11-20/h14H,2-13H2,1H3
InChIKeySXBMFYYKBOURJD-UHFFFAOYSA-N
MW336.51 g/mol
LogP2.97
Rot. Bonds4

About [2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone

[2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (PubChem CID 46957328) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is [2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
PubChem CID46957328
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name[2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
SMILESCCc1nnsc1C(=O)N1CCCCC1CN1CCCCCC1
InChIInChI=1S/C17H28N4OS/c1-2-15-16(23-19-18-15)17(22)21-12-8-5-9-14(21)13-20-10-6-3-4-7-11-20/h14H,2-13H2,1H3
InChIKeySXBMFYYKBOURJD-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The IUPAC name of [2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone (CID 46957328) is [2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone.
What is the SMILES notation for [2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The canonical SMILES for [2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is CCc1nnsc1C(=O)N1CCCCC1CN1CCCCCC1.
What is the InChIKey of [2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
The InChIKey is SXBMFYYKBOURJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-2-15-16(23-19-18-15)17(22)21-12-8-5-9-14(21)13-20-10-6-3-4-7-11-20/h14H,2-13H2,1H3.
What are the key properties of [2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone?
[2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone has a molecular weight of 336.51 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-ylmethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone is sourced from PubChem (CID 46957328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).