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

C16H18ClN3O2S — CID 11163971

IUPAC3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-12-5-4-10(8-11(12)17)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)
InChIKeyGZDQVVAHFIVIHT-UHFFFAOYSA-N
MW351.86 g/mol
LogP4.42
Rot. Bonds4

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

3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 11163971) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
PubChem CID11163971
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-12-5-4-10(8-11(12)17)14(22)20-15-18-6-7-23-15/h4-8H,9H2,1-3H3,(H,19,21)(H,18,20,22)
InChIKeyGZDQVVAHFIVIHT-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 3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide (CID 11163971) is 3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide is CC(C)(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is GZDQVVAHFIVIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-16(2,3)9-13(21)19-12-5-4-10(8-11(12)17)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 3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide?
3-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 3-chloro-4-(3,3-dimethylbutanoylamino)-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 11163971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).