(2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone

C20H25N3O2S — CID 138382501

IUPAC(2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ncccc1C(=O)N1CCCN(Cc2cccc(SC)c2)CC1
InChIInChI=1S/C20H25N3O2S/c1-25-19-18(8-4-9-21-19)20(24)23-11-5-10-22(12-13-23)15-16-6-3-7-17(14-16)26-2/h3-4,6-9,14H,5,10-13,15H2,1-2H3
InChIKeyVWULHQANXUXASZ-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.16
Rot. Bonds5

About (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone

(2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 138382501) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID138382501
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name(2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ncccc1C(=O)N1CCCN(Cc2cccc(SC)c2)CC1
InChIInChI=1S/C20H25N3O2S/c1-25-19-18(8-4-9-21-19)20(24)23-11-5-10-22(12-13-23)15-16-6-3-7-17(14-16)26-2/h3-4,6-9,14H,5,10-13,15H2,1-2H3
InChIKeyVWULHQANXUXASZ-UHFFFAOYSA-N
XLogP3.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone
CID 23994165
2-[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39488062
(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856726
[4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 137335965
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 95325642
4-(2-methoxypyridine-3-carbonyl)piperazine-1-sulfonamide
CID 62876001
(2-methoxy-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 110849089
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 91792759
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2-phenoxy-3-pyridinyl)methanone
CID 23903349
(4-benzylpiperazin-1-yl)-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 29264109
[4-(1-aminopropan-2-yl)piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 63337490

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 138382501) is (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1ncccc1C(=O)N1CCCN(Cc2cccc(SC)c2)CC1.
What is the InChIKey of (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is VWULHQANXUXASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-25-19-18(8-4-9-21-19)20(24)23-11-5-10-22(12-13-23)15-16-6-3-7-17(14-16)26-2/h3-4,6-9,14H,5,10-13,15H2,1-2H3.
What are the key properties of (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone?
(2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 371.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138382501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).