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

C18H21BrN4O4S — CID 24981244

IUPAC2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccccc2Br)no1
InChIInChI=1S/C18H21BrN4O4S/c1-11-8-15(22-27-11)21-18(26)12(2)28-10-17(25)23(3)9-16(24)20-14-7-5-4-6-13(14)19/h4-8,12H,9-10H2,1-3H3,(H,20,24)(H,21,22,26)
InChIKeyYMSMINKFURROIE-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.90
Rot. Bonds8

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

2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 24981244) has the molecular formula C18H21BrN4O4S and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID24981244
Molecular FormulaC18H21BrN4O4S
Molecular Weight469.36 g/mol
Exact Mass468.05
IUPAC Name2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccccc2Br)no1
InChIInChI=1S/C18H21BrN4O4S/c1-11-8-15(22-27-11)21-18(26)12(2)28-10-17(25)23(3)9-16(24)20-14-7-5-4-6-13(14)19/h4-8,12H,9-10H2,1-3H3,(H,20,24)(H,21,22,26)
InChIKeyYMSMINKFURROIE-UHFFFAOYSA-N
XLogP2.90
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 24981244) is 2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)C(C)SCC(=O)N(C)CC(=O)Nc2ccccc2Br)no1.
What is the InChIKey of 2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is YMSMINKFURROIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O4S/c1-11-8-15(22-27-11)21-18(26)12(2)28-10-17(25)23(3)9-16(24)20-14-7-5-4-6-13(14)19/h4-8,12H,9-10H2,1-3H3,(H,20,24)(H,21,22,26).
What are the key properties of 2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 469.36 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 24981244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).