(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone

C17H21N3OS2 — CID 4678507

IUPAC(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCSc1ccc(C(=O)N2CCCN(Cc3cccnc3)CC2)s1
InChIInChI=1S/C17H21N3OS2/c1-22-16-6-5-15(23-16)17(21)20-9-3-8-19(10-11-20)13-14-4-2-7-18-12-14/h2,4-7,12H,3,8-11,13H2,1H3
InChIKeyGZUQNOUHTQGGHI-UHFFFAOYSA-N
MW347.51 g/mol
LogP3.21
Rot. Bonds4

About (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone

(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 4678507) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID4678507
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCSc1ccc(C(=O)N2CCCN(Cc3cccnc3)CC2)s1
InChIInChI=1S/C17H21N3OS2/c1-22-16-6-5-15(23-16)17(21)20-9-3-8-19(10-11-20)13-14-4-2-7-18-12-14/h2,4-7,12H,3,8-11,13H2,1H3
InChIKeyGZUQNOUHTQGGHI-UHFFFAOYSA-N
XLogP3.21
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
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(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
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[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
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2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
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1-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
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(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
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methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 4678507) is (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone is CSc1ccc(C(=O)N2CCCN(Cc3cccnc3)CC2)s1.
What is the InChIKey of (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GZUQNOUHTQGGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-22-16-6-5-15(23-16)17(21)20-9-3-8-19(10-11-20)13-14-4-2-7-18-12-14/h2,4-7,12H,3,8-11,13H2,1H3.
What are the key properties of (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 347.51 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 4678507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).