4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

C21H18N6O3S — CID 155792317

IUPAC4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
SMILESCc1nnc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)c2)o1
InChIInChI=1S/C21H18N6O3S/c1-12-26-27-20(30-12)15-4-2-3-14(9-15)17-11-31-21(24-17)25-18(28)10-23-19(29)13-5-7-16(22)8-6-13/h2-9,11H,10,22H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyLQCYXJPNDIWONY-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.12
Rot. Bonds6

About 4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide

4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 155792317) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID155792317
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Name4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
SMILESCc1nnc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)c2)o1
InChIInChI=1S/C21H18N6O3S/c1-12-26-27-20(30-12)15-4-2-3-14(9-15)17-11-31-21(24-17)25-18(28)10-23-19(29)13-5-7-16(22)8-6-13/h2-9,11H,10,22H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyLQCYXJPNDIWONY-UHFFFAOYSA-N
XLogP3.12
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide (CID 155792317) is 4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is Cc1nnc(-c2cccc(-c3csc(NC(=O)CNC(=O)c4ccc(N)cc4)n3)c2)o1.
What is the InChIKey of 4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is LQCYXJPNDIWONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-12-26-27-20(30-12)15-4-2-3-14(9-15)17-11-31-21(24-17)25-18(28)10-23-19(29)13-5-7-16(22)8-6-13/h2-9,11H,10,22H2,1H3,(H,23,29)(H,24,25,28).
What are the key properties of 4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide?
4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 434.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[[4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 155792317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).