3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C25H26N6O3S — CID 69006556

IUPAC3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(-c3nnc(CNc4ncc[nH]4)s3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C25H26N6O3S/c1-14-10-15(2)21(16(3)11-14)22(32)29-19(24(33)34)12-17-4-6-18(7-5-17)23-31-30-20(35-23)13-28-25-26-8-9-27-25/h4-11,19H,12-13H2,1-3H3,(H,29,32)(H,33,34)(H2,26,27,28)
InChIKeyNXEVKTQDUTZOKO-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.89
Rot. Bonds9

About 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 69006556) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID69006556
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(-c3nnc(CNc4ncc[nH]4)s3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C25H26N6O3S/c1-14-10-15(2)21(16(3)11-14)22(32)29-19(24(33)34)12-17-4-6-18(7-5-17)23-31-30-20(35-23)13-28-25-26-8-9-27-25/h4-11,19H,12-13H2,1-3H3,(H,29,32)(H,33,34)(H2,26,27,28)
InChIKeyNXEVKTQDUTZOKO-UHFFFAOYSA-N
XLogP3.89
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 69006556) is 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)NC(Cc2ccc(-c3nnc(CNc4ncc[nH]4)s3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is NXEVKTQDUTZOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-14-10-15(2)21(16(3)11-14)22(32)29-19(24(33)34)12-17-4-6-18(7-5-17)23-31-30-20(35-23)13-28-25-26-8-9-27-25/h4-11,19H,12-13H2,1-3H3,(H,29,32)(H,33,34)(H2,26,27,28).
What are the key properties of 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 490.59 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(1H-imidazol-2-ylamino)methyl]-1,3,4-thiadiazol-2-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 69006556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).