[4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone

C17H25N3O2S2 — CID 138807780

IUPAC[4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CCCN(C3CSCCSC3)CC2)ccn1
InChIInChI=1S/C17H25N3O2S2/c1-22-16-11-14(3-4-18-16)17(21)20-6-2-5-19(7-8-20)15-12-23-9-10-24-13-15/h3-4,11,15H,2,5-10,12-13H2,1H3
InChIKeyVIMUTIGXEDVVBA-UHFFFAOYSA-N
MW367.54 g/mol
LogP2.09
Rot. Bonds3

About [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone

[4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone (PubChem CID 138807780) has the molecular formula C17H25N3O2S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone
PubChem CID138807780
Molecular FormulaC17H25N3O2S2
Molecular Weight367.54 g/mol
Exact Mass367.14
IUPAC Name[4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone
SMILESCOc1cc(C(=O)N2CCCN(C3CSCCSC3)CC2)ccn1
InChIInChI=1S/C17H25N3O2S2/c1-22-16-11-14(3-4-18-16)17(21)20-6-2-5-19(7-8-20)15-12-23-9-10-24-13-15/h3-4,11,15H,2,5-10,12-13H2,1H3
InChIKeyVIMUTIGXEDVVBA-UHFFFAOYSA-N
XLogP2.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone with MolForge

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Related Compounds

(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
[4-(6-aminopyridine-3-carbonyl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 134700221
(4-aminopiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200428
(3-hydroxypiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200431
(4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
CID 138810956
1-(2-methoxypyridine-4-carbonyl)piperidine-4-carboxamide
CID 84580487
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 122335043
(2-methoxy-4-pyridinyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331808
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 129492955
5-chloro-6-[4-(2-methoxypyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 138387802
8-(2-methoxypyridine-4-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72871159
(4R)-8-(2-methoxypyridine-4-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97123973

Frequently Asked Questions

What is the IUPAC name of [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone?
The IUPAC name of [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone (CID 138807780) is [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone.
What is the SMILES notation for [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone?
The canonical SMILES for [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone is COc1cc(C(=O)N2CCCN(C3CSCCSC3)CC2)ccn1.
What is the InChIKey of [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone?
The InChIKey is VIMUTIGXEDVVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S2/c1-22-16-11-14(3-4-18-16)17(21)20-6-2-5-19(7-8-20)15-12-23-9-10-24-13-15/h3-4,11,15H,2,5-10,12-13H2,1H3.
What are the key properties of [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone?
[4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone has a molecular weight of 367.54 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 138807780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).