1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

C18H28N2O4S — CID 118789604

IUPAC1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCCCCSCc1cc(C(=O)N2CCN(C(C)=O)CC(O)C2)oc1C
InChIInChI=1S/C18H28N2O4S/c1-4-5-8-25-12-15-9-17(24-13(15)2)18(23)20-7-6-19(14(3)21)10-16(22)11-20/h9,16,22H,4-8,10-12H2,1-3H3
InChIKeyPYADZDKRZWWQDG-UHFFFAOYSA-N
MW368.50 g/mol
LogP2.29
Rot. Bonds6

About 1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 118789604) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID118789604
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCCCCSCc1cc(C(=O)N2CCN(C(C)=O)CC(O)C2)oc1C
InChIInChI=1S/C18H28N2O4S/c1-4-5-8-25-12-15-9-17(24-13(15)2)18(23)20-7-6-19(14(3)21)10-16(22)11-20/h9,16,22H,4-8,10-12H2,1-3H3
InChIKeyPYADZDKRZWWQDG-UHFFFAOYSA-N
XLogP2.29
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(9aR)-2-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 125158161
[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86284670
1-[[1-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70706508
[4-(butylsulfanylmethyl)-5-methylfuran-2-yl]-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 118763260
4-(butylsulfanylmethyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-methylfuran-2-carboxamide
CID 86287084
1-[(6R)-4-acetyl-6-hydroxy-1,4-diazepan-1-yl]-2-[(3,5-dimethylphenyl)methylsulfanyl]ethanone
CID 125158918
4-[2-[(5-carboxy-2-methylfuran-3-yl)methylsulfanyl]ethylsulfanylmethyl]-5-methylfuran-2-carboxylic acid
CID 21231587
4-(butylsulfanylmethyl)-5-methyl-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]furan-2-carboxamide
CID 90649760
4-(butylsulfanylmethyl)-5-methyl-N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-2-carboxamide
CID 133268059
4-(2-carboxyethylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 121230520
2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107491
4-(3-hydroxypropylsulfanylmethyl)-5-methylfuran-2-carbohydrazide
CID 66126413

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 118789604) is 1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is CCCCSCc1cc(C(=O)N2CCN(C(C)=O)CC(O)C2)oc1C.
What is the InChIKey of 1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is PYADZDKRZWWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-4-5-8-25-12-15-9-17(24-13(15)2)18(23)20-7-6-19(14(3)21)10-16(22)11-20/h9,16,22H,4-8,10-12H2,1-3H3.
What are the key properties of 1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 368.50 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(butylsulfanylmethyl)-5-methylfuran-2-carbonyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 118789604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).