2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide

C22H27N3O3S — CID 55527496

IUPAC2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide
SMILESCc1ccc(C)c(SCC(=O)Nc2ccc(NC(=O)NCC3CCCO3)cc2)c1
InChIInChI=1S/C22H27N3O3S/c1-15-5-6-16(2)20(12-15)29-14-21(26)24-17-7-9-18(10-8-17)25-22(27)23-13-19-4-3-11-28-19/h5-10,12,19H,3-4,11,13-14H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyONGZWDIFQHMVDP-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.33
Rot. Bonds7

About 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide

2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide (PubChem CID 55527496) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide
PubChem CID55527496
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide
SMILESCc1ccc(C)c(SCC(=O)Nc2ccc(NC(=O)NCC3CCCO3)cc2)c1
InChIInChI=1S/C22H27N3O3S/c1-15-5-6-16(2)20(12-15)29-14-21(26)24-17-7-9-18(10-8-17)25-22(27)23-13-19-4-3-11-28-19/h5-10,12,19H,3-4,11,13-14H2,1-2H3,(H,24,26)(H2,23,25,27)
InChIKeyONGZWDIFQHMVDP-UHFFFAOYSA-N
XLogP4.33
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methylamino)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 119701961
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55651787
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898915
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943682
2-[4-(2-methylpropyl)phenyl]-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide
CID 55527592
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55526751
1-[4-(methanesulfonamido)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 108875185
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 34749040
1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 94427132
N-(4-methylphenyl)-2-(oxan-2-ylmethylamino)acetamide
CID 55014055

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide (CID 55527496) is 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide is Cc1ccc(C)c(SCC(=O)Nc2ccc(NC(=O)NCC3CCCO3)cc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide?
The InChIKey is ONGZWDIFQHMVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-5-6-16(2)20(12-15)29-14-21(26)24-17-7-9-18(10-8-17)25-22(27)23-13-19-4-3-11-28-19/h5-10,12,19H,3-4,11,13-14H2,1-2H3,(H,24,26)(H2,23,25,27).
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide?
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide has a molecular weight of 413.54 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]acetamide is sourced from PubChem (CID 55527496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).