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

C16H18ClN3O2S — CID 51050124

IUPAC2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-10-4-5-11(12(17)8-10)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)
InChIKeyMZEMISAYOIRJDE-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.42
Rot. Bonds4

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

2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 51050124) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
PubChem CID51050124
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)c(Cl)c1
InChIInChI=1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-10-4-5-11(12(17)8-10)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)
InChIKeyMZEMISAYOIRJDE-UHFFFAOYSA-N
XLogP4.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide (CID 51050124) is 2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide is CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is MZEMISAYOIRJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-10-4-5-11(12(17)8-10)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22).
What are the key properties of 2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide?
2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 351.86 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 51050124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).