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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Related Compounds

4-[amino(3,3-dimethylbutanoyl)amino]-N-(3-ethyl-1,3-thiazol-2-ylidene)-3-methoxybenzamide;1-[(2S)-pyrrolidin-2-yl]ethanone
CID 143316008
4-(2-amino-2-oxoethoxy)-N-[3-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-methoxybenzamide
CID 38270716
methyl 2-[2-[3-(trifluoromethyl)benzoyl]imino-1,3-thiazol-3-yl]acetate
CID 139743734
3,5-dimethoxy-4-methyl-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 38162531
3,4-dimethoxy-N-[3-[[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067339
3-bromo-4-ethoxy-5-methoxy-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
CID 31287291
[2-[4-(3,3-dimethylbutanoylamino)-3-methylbenzoyl]imino-1,3-thiazol-3-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 68547652
N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide
CID 9193974
3-chloro-N-[3-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 46137185
3-chloro-N-[3-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067241
[2-[4-(3,3-dimethylbutanoylamino)-3,5-difluorobenzoyl]imino-1,3-thiazol-3-yl]methyl dihydrogen phosphate
CID 11947802
N-[3-[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-1,3-thiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 51067303

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).