2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C23H25N3O3S — CID 24980670

IUPAC2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cccc(N(Cc2ccccc2)C(=O)CSC(C)C(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C23H25N3O3S/c1-16-8-7-11-20(12-16)26(14-19-9-5-4-6-10-19)22(27)15-30-18(3)23(28)24-21-13-17(2)29-25-21/h4-13,18H,14-15H2,1-3H3,(H,24,25,28)
InChIKeyCIVGHDHTDNYBIC-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.59
Rot. Bonds8

About 2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 24980670) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID24980670
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cccc(N(Cc2ccccc2)C(=O)CSC(C)C(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C23H25N3O3S/c1-16-8-7-11-20(12-16)26(14-19-9-5-4-6-10-19)22(27)15-30-18(3)23(28)24-21-13-17(2)29-25-21/h4-13,18H,14-15H2,1-3H3,(H,24,25,28)
InChIKeyCIVGHDHTDNYBIC-UHFFFAOYSA-N
XLogP4.59
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 24980670) is 2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cccc(N(Cc2ccccc2)C(=O)CSC(C)C(=O)Nc2cc(C)on2)c1.
What is the InChIKey of 2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is CIVGHDHTDNYBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-8-7-11-20(12-16)26(14-19-9-5-4-6-10-19)22(27)15-30-18(3)23(28)24-21-13-17(2)29-25-21/h4-13,18H,14-15H2,1-3H3,(H,24,25,28).
What are the key properties of 2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 423.54 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-benzyl-3-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 24980670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).