(4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone

C18H26N2O2S — CID 138810956

IUPAC(4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C3CCSC3)CC2)cc1
InChIInChI=1S/C18H26N2O2S/c1-2-22-17-6-4-15(5-7-17)18(21)20-10-3-9-19(11-12-20)16-8-13-23-14-16/h4-7,16H,2-3,8-14H2,1H3
InChIKeyGUDUATGJDCJRFO-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.74
Rot. Bonds4

About (4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone

(4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 138810956) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID138810956
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C3CCSC3)CC2)cc1
InChIInChI=1S/C18H26N2O2S/c1-2-22-17-6-4-15(5-7-17)18(21)20-10-3-9-19(11-12-20)16-8-13-23-14-16/h4-7,16H,2-3,8-14H2,1H3
InChIKeyGUDUATGJDCJRFO-UHFFFAOYSA-N
XLogP2.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342720
[4-(1,4-dithiepan-6-yl)-1,4-diazepan-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 138807780
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
piperidin-1-yl-[4-[1-(thian-4-yl)piperidin-4-yl]oxyphenyl]methanone
CID 26328776
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone (CID 138810956) is (4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone is CCOc1ccc(C(=O)N2CCCN(C3CCSC3)CC2)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GUDUATGJDCJRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-2-22-17-6-4-15(5-7-17)18(21)20-10-3-9-19(11-12-20)16-8-13-23-14-16/h4-7,16H,2-3,8-14H2,1H3.
What are the key properties of (4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone?
(4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 334.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138810956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).