2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid

C19H22N2O4S — CID 72841169

IUPAC2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(C(=O)O)N2CCCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C19H22N2O4S/c1-26-15-7-5-14(6-8-15)17(19(23)24)20-9-3-10-21(12-11-20)18(22)16-4-2-13-25-16/h2,4-8,13,17H,3,9-12H2,1H3,(H,23,24)
InChIKeyDKRQXYXBNITHMG-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.98
Rot. Bonds5

About 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid

2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 72841169) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID72841169
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(C(=O)O)N2CCCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C19H22N2O4S/c1-26-15-7-5-14(6-8-15)17(19(23)24)20-9-3-10-21(12-11-20)18(22)16-4-2-13-25-16/h2,4-8,13,17H,3,9-12H2,1H3,(H,23,24)
InChIKeyDKRQXYXBNITHMG-UHFFFAOYSA-N
XLogP2.98
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 97187491
furan-2-yl-[4-[1-hydroxy-1-(6-methylsulfanylnaphthalen-2-yl)propan-2-yl]piperazin-1-yl]methanone
CID 19865875
(2S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-(methylcarbamoyl)phenyl]acetic acid
CID 97197927
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)acetic acid
CID 97193811
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110798012
methyl 2-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetate
CID 43063623
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
azepan-1-yl(furan-2-yl)methanone
CID 5200992
[4-(furan-2-carbonyl)piperazin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 34469189
(2R)-2-(4-chlorophenyl)-N-cyclopentyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
CID 93156034
2-(2,6-dimethoxy-3-pyridinyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetic acid
CID 72932490
[4-(furan-2-carbonyl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55833595

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid (CID 72841169) is 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(C(C(=O)O)N2CCCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is DKRQXYXBNITHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-26-15-7-5-14(6-8-15)17(19(23)24)20-9-3-10-21(12-11-20)18(22)16-4-2-13-25-16/h2,4-8,13,17H,3,9-12H2,1H3,(H,23,24).
What are the key properties of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid?
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 374.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 72841169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).