4-(thian-4-ylmethyl)-1,4-diazepan-5-one

C11H20N2OS — CID 115100428

IUPAC4-(thian-4-ylmethyl)-1,4-diazepan-5-one
SMILESO=C1CCNCCN1CC1CCSCC1
InChIInChI=1S/C11H20N2OS/c14-11-1-4-12-5-6-13(11)9-10-2-7-15-8-3-10/h10,12H,1-9H2
InChIKeyBRHYKNCPTXOZRX-UHFFFAOYSA-N
MW228.36 g/mol
LogP0.95
Rot. Bonds2

About 4-(thian-4-ylmethyl)-1,4-diazepan-5-one

4-(thian-4-ylmethyl)-1,4-diazepan-5-one (PubChem CID 115100428) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 4-(thian-4-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(thian-4-ylmethyl)-1,4-diazepan-5-one
PubChem CID115100428
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name4-(thian-4-ylmethyl)-1,4-diazepan-5-one
SMILESO=C1CCNCCN1CC1CCSCC1
InChIInChI=1S/C11H20N2OS/c14-11-1-4-12-5-6-13(11)9-10-2-7-15-8-3-10/h10,12H,1-9H2
InChIKeyBRHYKNCPTXOZRX-UHFFFAOYSA-N
XLogP0.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(piperidin-4-ylmethyl)pyrrolidin-2-one;dihydrochloride
CID 155973196
1-(cyclobutylmethyl)piperazin-2-one;hydrochloride
CID 67085388
4-[(1-methylpyrrolidin-2-yl)methyl]-1,4-diazepan-5-one
CID 115100457
1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-2-one
CID 119931911
4-(piperidin-4-ylmethyl)morpholin-3-one
CID 79469503
4-(cyclopropylmethyl)-2-methyl-1,4-diazepan-5-one
CID 146675344
(5R)-5-(hydroxymethyl)-3-(thian-4-ylmethyl)-1,3-oxazolidin-2-one
CID 115056623
6,6-dimethyl-4-(piperidin-4-ylmethyl)-1,4-diazepan-5-one
CID 115100520
1-[(3-methylcyclopentyl)methyl]piperazin-2-one
CID 107415470
1-(oxolan-2-ylmethyl)-1,5-diazocan-2-one
CID 117014385
1-ethyl-5-(piperazin-1-ylmethyl)piperidin-2-one
CID 82509807
1-(oxan-3-ylmethyl)piperazin-2-one
CID 64566013

Frequently Asked Questions

What is the IUPAC name of 4-(thian-4-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-(thian-4-ylmethyl)-1,4-diazepan-5-one (CID 115100428) is 4-(thian-4-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-(thian-4-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-(thian-4-ylmethyl)-1,4-diazepan-5-one is O=C1CCNCCN1CC1CCSCC1.
What is the InChIKey of 4-(thian-4-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is BRHYKNCPTXOZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c14-11-1-4-12-5-6-13(11)9-10-2-7-15-8-3-10/h10,12H,1-9H2.
What are the key properties of 4-(thian-4-ylmethyl)-1,4-diazepan-5-one?
4-(thian-4-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 228.36 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-4-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 115100428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).