1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide

C28H28N10O3S — CID 123181800

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide (PubChem CID 123181800) has the molecular formula C28H28N10O3S and a molecular weight of 584.67 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide
• PubChem CID: 123181800
• Molecular Formula: C28H28N10O3S
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.21
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide
• SMILES: CN(C)C1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1
• InChI: InChI=1S/C28H28N10O3S/c1-37(2)19-11-12-20-21(14-19)42-28(31-20)32-26(39)18-10-6-7-16(13-18)15-30-27(40)22-23(17-8-4-3-5-9-17)38(36-33-22)25-24(29)34-41-35-25/h3-10,13,19H,11-12,14-15H2,1-2H3,(H2,29,34)(H,30,40)(H,31,32,39)
• InChIKey: SXNOJQBCNAGJAS-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 169.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide (CID 123181800) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide is CN(C)C1CCc2nc(NC(=O)c3cccc(CNC(=O)c4nnn(-c5nonc5N)c4-c4ccccc4)c3)sc2C1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide?

The InChIKey is SXNOJQBCNAGJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N10O3S/c1-37(2)19-11-12-20-21(14-19)42-28(31-20)32-26(39)18-10-6-7-16(13-18)15-30-27(40)22-23(17-8-4-3-5-9-17)38(36-33-22)25-24(29)34-41-35-25/h3-10,13,19H,11-12,14-15H2,1-2H3,(H2,29,34)(H,30,40)(H,31,32,39).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-[[6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 123181800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).