4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide

C18H23N3O3S — CID 55640100

IUPAC4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1
InChIInChI=1S/C18H23N3O3S/c1-5-21(6-2)17(23)14-7-9-15(10-8-14)20-16(22)11-25-18-19-12(3)13(4)24-18/h7-10H,5-6,11H2,1-4H3,(H,20,22)
InChIKeyBARBYXXWLWRBFU-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.50
Rot. Bonds7

About 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide

4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide (PubChem CID 55640100) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
PubChem CID55640100
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1
InChIInChI=1S/C18H23N3O3S/c1-5-21(6-2)17(23)14-7-9-15(10-8-14)20-16(22)11-25-18-19-12(3)13(4)24-18/h7-10H,5-6,11H2,1-4H3,(H,20,22)
InChIKeyBARBYXXWLWRBFU-UHFFFAOYSA-N
XLogP3.50
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide (CID 55640100) is 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1.
What is the InChIKey of 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
The InChIKey is BARBYXXWLWRBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-5-21(6-2)17(23)14-7-9-15(10-8-14)20-16(22)11-25-18-19-12(3)13(4)24-18/h7-10H,5-6,11H2,1-4H3,(H,20,22).
What are the key properties of 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide?
4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide has a molecular weight of 361.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 55640100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).