4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C17H21N3O2S — CID 11313542

IUPAC4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)s1
InChIInChI=1S/C17H21N3O2S/c1-11-10-18-16(23-11)20-15(22)12-5-7-13(8-6-12)19-14(21)9-17(2,3)4/h5-8,10H,9H2,1-4H3,(H,19,21)(H,18,20,22)
InChIKeyCYKFTVJFFDBXPR-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.08
Rot. Bonds4

About 4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 11313542) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID11313542
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)s1
InChIInChI=1S/C17H21N3O2S/c1-11-10-18-16(23-11)20-15(22)12-5-7-13(8-6-12)19-14(21)9-17(2,3)4/h5-8,10H,9H2,1-4H3,(H,19,21)(H,18,20,22)
InChIKeyCYKFTVJFFDBXPR-UHFFFAOYSA-N
XLogP4.08
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 11313542) is 4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(NC(=O)CC(C)(C)C)cc2)s1.
What is the InChIKey of 4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is CYKFTVJFFDBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-10-18-16(23-11)20-15(22)12-5-7-13(8-6-12)19-14(21)9-17(2,3)4/h5-8,10H,9H2,1-4H3,(H,19,21)(H,18,20,22).
What are the key properties of 4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 331.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutanoylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 11313542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).