4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide

C19H26N4O3S — CID 143316009

IUPAC4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide
SMILESCCn1ccs/c1=N/C(=O)c1ccc(N(N)C(=O)CC(C)(C)C)c(OC)c1
InChIInChI=1S/C19H26N4O3S/c1-6-22-9-10-27-18(22)21-17(25)13-7-8-14(15(11-13)26-5)23(20)16(24)12-19(2,3)4/h7-11H,6,12,20H2,1-5H3/b21-18+
InChIKeyLKUKVBFRGPLDQV-DYTRJAOYSA-N
MW390.51 g/mol
LogP2.96
Rot. Bonds5

About 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide

4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide (PubChem CID 143316009) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide
PubChem CID143316009
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide
SMILESCCn1ccs/c1=N/C(=O)c1ccc(N(N)C(=O)CC(C)(C)C)c(OC)c1
InChIInChI=1S/C19H26N4O3S/c1-6-22-9-10-27-18(22)21-17(25)13-7-8-14(15(11-13)26-5)23(20)16(24)12-19(2,3)4/h7-11H,6,12,20H2,1-5H3/b21-18+
InChIKeyLKUKVBFRGPLDQV-DYTRJAOYSA-N
XLogP2.96
TPSA89.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide?
The IUPAC name of 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide (CID 143316009) is 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide.
What is the SMILES notation for 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide?
The canonical SMILES for 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide is CCn1ccs/c1=N/C(=O)c1ccc(N(N)C(=O)CC(C)(C)C)c(OC)c1.
What is the InChIKey of 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide?
The InChIKey is LKUKVBFRGPLDQV-DYTRJAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-6-22-9-10-27-18(22)21-17(25)13-7-8-14(15(11-13)26-5)23(20)16(24)12-19(2,3)4/h7-11H,6,12,20H2,1-5H3/b21-18+.
What are the key properties of 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide?
4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide has a molecular weight of 390.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide is sourced from PubChem (CID 143316009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).