2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid

C22H20N6O5S — CID 67366832

IUPAC2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(=O)c1ccc(Cn2nc(C(N)=O)c(-c3nc(C(=O)O)c(-c4cccc(N(C)C)c4)o3)n2)s1
InChIInChI=1S/C22H20N6O5S/c1-11(29)15-8-7-14(34-15)10-28-25-16(20(23)30)17(26-28)21-24-18(22(31)32)19(33-21)12-5-4-6-13(9-12)27(2)3/h4-9H,10H2,1-3H3,(H2,23,30)(H,31,32)
InChIKeyFHNTUOPNFUFXQK-UHFFFAOYSA-N
MW480.51 g/mol
LogP2.78
Rot. Bonds8

About 2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid

2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 67366832) has the molecular formula C22H20N6O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is 2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid
PubChem CID67366832
Molecular FormulaC22H20N6O5S
Molecular Weight480.51 g/mol
Exact Mass480.12
IUPAC Name2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(=O)c1ccc(Cn2nc(C(N)=O)c(-c3nc(C(=O)O)c(-c4cccc(N(C)C)c4)o3)n2)s1
InChIInChI=1S/C22H20N6O5S/c1-11(29)15-8-7-14(34-15)10-28-25-16(20(23)30)17(26-28)21-24-18(22(31)32)19(33-21)12-5-4-6-13(9-12)27(2)3/h4-9H,10H2,1-3H3,(H2,23,30)(H,31,32)
InChIKeyFHNTUOPNFUFXQK-UHFFFAOYSA-N
XLogP2.78
TPSA157.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid (CID 67366832) is 2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid is CC(=O)c1ccc(Cn2nc(C(N)=O)c(-c3nc(C(=O)O)c(-c4cccc(N(C)C)c4)o3)n2)s1.
What is the InChIKey of 2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is FHNTUOPNFUFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O5S/c1-11(29)15-8-7-14(34-15)10-28-25-16(20(23)30)17(26-28)21-24-18(22(31)32)19(33-21)12-5-4-6-13(9-12)27(2)3/h4-9H,10H2,1-3H3,(H2,23,30)(H,31,32).
What are the key properties of 2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid?
2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 480.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-acetylthiophen-2-yl)methyl]-5-carbamoyltriazol-4-yl]-5-[3-(dimethylamino)phenyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67366832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).