2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide

C21H29N3O6S2 — CID 24982616

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C
InChIInChI=1S/C21H29N3O6S2/c1-14(2)29-20-6-5-17(32(26,27)24-7-9-28-10-8-24)11-19(20)22-21(25)13-31-12-18-15(3)23-30-16(18)4/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,22,25)
InChIKeyJJAMSUUSYMBJJA-UHFFFAOYSA-N
MW483.61 g/mol
LogP2.97
Rot. Bonds9

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide (PubChem CID 24982616) has the molecular formula C21H29N3O6S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide
PubChem CID24982616
Molecular FormulaC21H29N3O6S2
Molecular Weight483.61 g/mol
Exact Mass483.15
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C
InChIInChI=1S/C21H29N3O6S2/c1-14(2)29-20-6-5-17(32(26,27)24-7-9-28-10-8-24)11-19(20)22-21(25)13-31-12-18-15(3)23-30-16(18)4/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,22,25)
InChIKeyJJAMSUUSYMBJJA-UHFFFAOYSA-N
XLogP2.97
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide (CID 24982616) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide is Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC(C)C.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide?
The InChIKey is JJAMSUUSYMBJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S2/c1-14(2)29-20-6-5-17(32(26,27)24-7-9-28-10-8-24)11-19(20)22-21(25)13-31-12-18-15(3)23-30-16(18)4/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,22,25).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide has a molecular weight of 483.61 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 24982616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).