3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine

C26H37N5O3S — CID 142883013

IUPAC3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine
SMILESCC(C)(C)Oc1ccc(C(Nc2cnsn2)C(C)(C)C)cc1.CN(C)C(=O)c1cccc(N)c1O
InChIInChI=1S/C17H25N3OS.C9H12N2O2/c1-16(2,3)15(19-14-11-18-22-20-14)12-7-9-13(10-8-12)21-17(4,5)6;1-11(2)9(13)6-4-3-5-7(10)8(6)12/h7-11,15H,1-6H3,(H,19,20);3-5,12H,10H2,1-2H3
InChIKeyLLFHSOCAMIGDEX-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.59
Rot. Bonds5

About 3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine

3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine (PubChem CID 142883013) has the molecular formula C26H37N5O3S and a molecular weight of 499.68 g/mol. Its IUPAC name is 3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine.

Molecular Properties

Compound Name3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine
PubChem CID142883013
Molecular FormulaC26H37N5O3S
Molecular Weight499.68 g/mol
Exact Mass499.26
IUPAC Name3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine
SMILESCC(C)(C)Oc1ccc(C(Nc2cnsn2)C(C)(C)C)cc1.CN(C)C(=O)c1cccc(N)c1O
InChIInChI=1S/C17H25N3OS.C9H12N2O2/c1-16(2,3)15(19-14-11-18-22-20-14)12-7-9-13(10-8-12)21-17(4,5)6;1-11(2)9(13)6-4-3-5-7(10)8(6)12/h7-11,15H,1-6H3,(H,19,20);3-5,12H,10H2,1-2H3
InChIKeyLLFHSOCAMIGDEX-UHFFFAOYSA-N
XLogP5.59
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine?
The IUPAC name of 3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine (CID 142883013) is 3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine.
What is the SMILES notation for 3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine?
The canonical SMILES for 3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine is CC(C)(C)Oc1ccc(C(Nc2cnsn2)C(C)(C)C)cc1.CN(C)C(=O)c1cccc(N)c1O.
What is the InChIKey of 3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine?
The InChIKey is LLFHSOCAMIGDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS.C9H12N2O2/c1-16(2,3)15(19-14-11-18-22-20-14)12-7-9-13(10-8-12)21-17(4,5)6;1-11(2)9(13)6-4-3-5-7(10)8(6)12/h7-11,15H,1-6H3,(H,19,20);3-5,12H,10H2,1-2H3.
What are the key properties of 3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine?
3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine has a molecular weight of 499.68 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-N,N-dimethylbenzamide;N-[2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propyl]-1,2,5-thiadiazol-3-amine is sourced from PubChem (CID 142883013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).