(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C18H19N3O2S — CID 138386120

IUPAC(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc2cc(C(=O)N3CCCN(c4nccs4)CC3)ccc2o1
InChIInChI=1S/C18H19N3O2S/c1-13-11-15-12-14(3-4-16(15)23-13)17(22)20-6-2-7-21(9-8-20)18-19-5-10-24-18/h3-5,10-12H,2,6-9H2,1H3
InChIKeyTXBOAKGJQDLHJJ-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.55
Rot. Bonds2

About (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138386120) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138386120
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc2cc(C(=O)N3CCCN(c4nccs4)CC3)ccc2o1
InChIInChI=1S/C18H19N3O2S/c1-13-11-15-12-14(3-4-16(15)23-13)17(22)20-6-2-7-21(9-8-20)18-19-5-10-24-18/h3-5,10-12H,2,6-9H2,1H3
InChIKeyTXBOAKGJQDLHJJ-UHFFFAOYSA-N
XLogP3.55
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(3-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29051874
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 72849189
(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone
CID 48504601
[4-(5-methylpyrazol-1-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 43040249
[4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 138807569
(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 119863994
[4-(1,3-dithian-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18230696
(2-hydroxy-4-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 29031368
(2-bromo-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 80973187
3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120503344
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18138990
N-[[4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]methyl]acetamide
CID 18138954

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 138386120) is (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is Cc1cc2cc(C(=O)N3CCCN(c4nccs4)CC3)ccc2o1.
What is the InChIKey of (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is TXBOAKGJQDLHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-13-11-15-12-14(3-4-16(15)23-13)17(22)20-6-2-7-21(9-8-20)18-19-5-10-24-18/h3-5,10-12H,2,6-9H2,1H3.
What are the key properties of (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
(2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 341.44 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-benzofuran-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138386120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).