N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide

C16H18N4O3S — CID 154789299

IUPACN-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1noc(CCn2sc3ccccc3c2=O)n1
InChIInChI=1S/C16H18N4O3S/c1-10(21)18-16(2,3)15-17-13(23-19-15)8-9-20-14(22)11-6-4-5-7-12(11)24-20/h4-7H,8-9H2,1-3H3,(H,18,21)
InChIKeyKVXHBQBNZWIDOA-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.06
Rot. Bonds5

About N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide

N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide (PubChem CID 154789299) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
PubChem CID154789299
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC NameN-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1noc(CCn2sc3ccccc3c2=O)n1
InChIInChI=1S/C16H18N4O3S/c1-10(21)18-16(2,3)15-17-13(23-19-15)8-9-20-14(22)11-6-4-5-7-12(11)24-20/h4-7H,8-9H2,1-3H3,(H,18,21)
InChIKeyKVXHBQBNZWIDOA-UHFFFAOYSA-N
XLogP2.06
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide (CID 154789299) is N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1noc(CCn2sc3ccccc3c2=O)n1.
What is the InChIKey of N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
The InChIKey is KVXHBQBNZWIDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10(21)18-16(2,3)15-17-13(23-19-15)8-9-20-14(22)11-6-4-5-7-12(11)24-20/h4-7H,8-9H2,1-3H3,(H,18,21).
What are the key properties of N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide?
N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide has a molecular weight of 346.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(3-oxo-1,2-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide is sourced from PubChem (CID 154789299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).