N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide

C21H22N4O5S — CID 20766567

IUPACN-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide
SMILESCOc1cc(NC(=O)C(=O)NC(C)(C)CNC(=O)c2ccsc2)ccc1-c1cnco1
InChIInChI=1S/C21H22N4O5S/c1-21(2,11-23-18(26)13-6-7-31-10-13)25-20(28)19(27)24-14-4-5-15(16(8-14)29-3)17-9-22-12-30-17/h4-10,12H,11H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyWFENELWECLKQRK-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.67
Rot. Bonds7

About N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide

N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide (PubChem CID 20766567) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide.

Molecular Properties

Compound NameN-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide
PubChem CID20766567
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC NameN-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide
SMILESCOc1cc(NC(=O)C(=O)NC(C)(C)CNC(=O)c2ccsc2)ccc1-c1cnco1
InChIInChI=1S/C21H22N4O5S/c1-21(2,11-23-18(26)13-6-7-31-10-13)25-20(28)19(27)24-14-4-5-15(16(8-14)29-3)17-9-22-12-30-17/h4-10,12H,11H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyWFENELWECLKQRK-UHFFFAOYSA-N
XLogP2.67
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide?
The IUPAC name of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide (CID 20766567) is N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide.
What is the SMILES notation for N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide?
The canonical SMILES for N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide is COc1cc(NC(=O)C(=O)NC(C)(C)CNC(=O)c2ccsc2)ccc1-c1cnco1.
What is the InChIKey of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide?
The InChIKey is WFENELWECLKQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-21(2,11-23-18(26)13-6-7-31-10-13)25-20(28)19(27)24-14-4-5-15(16(8-14)29-3)17-9-22-12-30-17/h4-10,12H,11H2,1-3H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide?
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide has a molecular weight of 442.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide is sourced from PubChem (CID 20766567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).