2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one

C20H24N4O2S — CID 126793205

IUPAC2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCc1nsc(N2CCCN(C(=O)C(C)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C20H24N4O2S/c1-3-18-21-20(27-22-18)24-10-6-9-23(11-12-24)19(25)14(2)17-13-15-7-4-5-8-16(15)26-17/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3
InChIKeyPOWGWCDODNCZFC-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.69
Rot. Bonds4

About 2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one

2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 126793205) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID126793205
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCc1nsc(N2CCCN(C(=O)C(C)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C20H24N4O2S/c1-3-18-21-20(27-22-18)24-10-6-9-23(11-12-24)19(25)14(2)17-13-15-7-4-5-8-16(15)26-17/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3
InChIKeyPOWGWCDODNCZFC-UHFFFAOYSA-N
XLogP3.69
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(1-benzofuran-2-yl)propan-1-one;hydrochloride
CID 119518879
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 120565953
4-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 120565954
2-amino-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119899756
1-benzofuran-3-yl-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 136528844
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 4043281
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-phenylethanone
CID 133332976
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 133328573
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one (CID 126793205) is 2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one is CCc1nsc(N2CCCN(C(=O)C(C)c3cc4ccccc4o3)CC2)n1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is POWGWCDODNCZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-3-18-21-20(27-22-18)24-10-6-9-23(11-12-24)19(25)14(2)17-13-15-7-4-5-8-16(15)26-17/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3.
What are the key properties of 2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one?
2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 384.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 126793205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).