2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C16H17Cl2N3O3S — CID 24819925

IUPAC2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C16H17Cl2N3O3S/c1-10-5-14(20-24-10)19-15(22)8-25-9-16(23)21(2)7-11-3-4-12(17)13(18)6-11/h3-6H,7-9H2,1-2H3,(H,19,20,22)
InChIKeyBDOUWWROHAXABV-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.62
Rot. Bonds7

About 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 24819925) has the molecular formula C16H17Cl2N3O3S and a molecular weight of 402.30 g/mol. Its IUPAC name is 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID24819925
Molecular FormulaC16H17Cl2N3O3S
Molecular Weight402.30 g/mol
Exact Mass401.04
IUPAC Name2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C16H17Cl2N3O3S/c1-10-5-14(20-24-10)19-15(22)8-25-9-16(23)21(2)7-11-3-4-12(17)13(18)6-11/h3-6H,7-9H2,1-2H3,(H,19,20,22)
InChIKeyBDOUWWROHAXABV-UHFFFAOYSA-N
XLogP3.62
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 24819925) is 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is BDOUWWROHAXABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3S/c1-10-5-14(20-24-10)19-15(22)8-25-9-16(23)21(2)7-11-3-4-12(17)13(18)6-11/h3-6H,7-9H2,1-2H3,(H,19,20,22).
What are the key properties of 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 402.30 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 24819925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).