[4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone

C12H20N4OS — CID 56887445

IUPAC[4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C12H20N4OS/c1-9-11(18-14-13-9)12(17)16-7-4-5-10(6-8-16)15(2)3/h10H,4-8H2,1-3H3
InChIKeyREQMZBZRAHZJOP-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.40
Rot. Bonds2

About [4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone

[4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 56887445) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is [4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID56887445
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name[4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C12H20N4OS/c1-9-11(18-14-13-9)12(17)16-7-4-5-10(6-8-16)15(2)3/h10H,4-8H2,1-3H3
InChIKeyREQMZBZRAHZJOP-UHFFFAOYSA-N
XLogP1.40
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 56887445) is [4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCCC(N(C)C)CC1.
What is the InChIKey of [4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is REQMZBZRAHZJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-9-11(18-14-13-9)12(17)16-7-4-5-10(6-8-16)15(2)3/h10H,4-8H2,1-3H3.
What are the key properties of [4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 268.39 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 56887445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).