1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane

C19H26N2OS — CID 3824106

IUPAC1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane
SMILESCCSc1ccc(CN2CCCN(Cc3ccco3)CC2)cc1
InChIInChI=1S/C19H26N2OS/c1-2-23-19-8-6-17(7-9-19)15-20-10-4-11-21(13-12-20)16-18-5-3-14-22-18/h3,5-9,14H,2,4,10-13,15-16H2,1H3
InChIKeyLKPSJDBFXMHKQK-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.10
Rot. Bonds6

About 1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane

1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane (PubChem CID 3824106) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane
PubChem CID3824106
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane
SMILESCCSc1ccc(CN2CCCN(Cc3ccco3)CC2)cc1
InChIInChI=1S/C19H26N2OS/c1-2-23-19-8-6-17(7-9-19)15-20-10-4-11-21(13-12-20)16-18-5-3-14-22-18/h3,5-9,14H,2,4,10-13,15-16H2,1H3
InChIKeyLKPSJDBFXMHKQK-UHFFFAOYSA-N
XLogP4.10
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(furan-2-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine
CID 772071
1-(furan-2-ylmethyl)piperidine;methanamine
CID 162741090
3-[[4-[(4-ethylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methyl]-5-methyl-1,2-oxazole
CID 23908201
1-(furan-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 771867
1-cyclopentyl-4-[(4-ethylsulfanylphenyl)methyl]piperazine
CID 3764341
1-[(3,4-difluorophenyl)methyl]-4-(furan-2-ylmethyl)piperazine
CID 3650083
1-(furan-2-ylmethyl)-4-methylpiperazine;methanamine
CID 162740974
1-(furan-2-ylmethyl)-4-pentan-3-ylpiperazine
CID 764594
1-[(4-ethylsulfanylphenyl)methyl]piperidin-4-amine
CID 83727457
1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;hydrochloride
CID 163326430
2-[[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 3861631
3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 166193246

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane (CID 3824106) is 1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane is CCSc1ccc(CN2CCCN(Cc3ccco3)CC2)cc1.
What is the InChIKey of 1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane?
The InChIKey is LKPSJDBFXMHKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-2-23-19-8-6-17(7-9-19)15-20-10-4-11-21(13-12-20)16-18-5-3-14-22-18/h3,5-9,14H,2,4,10-13,15-16H2,1H3.
What are the key properties of 1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane?
1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane has a molecular weight of 330.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfanylphenyl)methyl]-4-(furan-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 3824106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).