N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C20H18N4O5S — CID 46951792

IUPACN-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCOc1cccc(-c2nnc(NC(=O)CCn3c(=O)oc4ccccc43)s2)c1OC
InChIInChI=1S/C20H18N4O5S/c1-27-15-9-5-6-12(17(15)28-2)18-22-23-19(30-18)21-16(25)10-11-24-13-7-3-4-8-14(13)29-20(24)26/h3-9H,10-11H2,1-2H3,(H,21,23,25)
InChIKeyOXVWPEXTYXZKOH-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.16
Rot. Bonds7

About N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 46951792) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID46951792
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESCOc1cccc(-c2nnc(NC(=O)CCn3c(=O)oc4ccccc43)s2)c1OC
InChIInChI=1S/C20H18N4O5S/c1-27-15-9-5-6-12(17(15)28-2)18-22-23-19(30-18)21-16(25)10-11-24-13-7-3-4-8-14(13)29-20(24)26/h3-9H,10-11H2,1-2H3,(H,21,23,25)
InChIKeyOXVWPEXTYXZKOH-UHFFFAOYSA-N
XLogP3.16
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 46951792) is N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is COc1cccc(-c2nnc(NC(=O)CCn3c(=O)oc4ccccc43)s2)c1OC.
What is the InChIKey of N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is OXVWPEXTYXZKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-27-15-9-5-6-12(17(15)28-2)18-22-23-19(30-18)21-16(25)10-11-24-13-7-3-4-8-14(13)29-20(24)26/h3-9H,10-11H2,1-2H3,(H,21,23,25).
What are the key properties of N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 426.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 46951792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).