2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

C20H27N3O2S — CID 55688150

IUPAC2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)s1
InChIInChI=1S/C20H27N3O2S/c1-6-7-11-16-21-13(2)17(26-16)18(24)22-14-9-8-10-15(12-14)23-19(25)20(3,4)5/h8-10,12H,6-7,11H2,1-5H3,(H,22,24)(H,23,25)
InChIKeySZLWBLACJAPGEH-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.03
Rot. Bonds6

About 2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55688150) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55688150
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C)c(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)s1
InChIInChI=1S/C20H27N3O2S/c1-6-7-11-16-21-13(2)17(26-16)18(24)22-14-9-8-10-15(12-14)23-19(25)20(3,4)5/h8-10,12H,6-7,11H2,1-5H3,(H,22,24)(H,23,25)
InChIKeySZLWBLACJAPGEH-UHFFFAOYSA-N
XLogP5.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-butyl-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
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2-butyl-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 55688150) is 2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is CCCCc1nc(C)c(C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)s1.
What is the InChIKey of 2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is SZLWBLACJAPGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-6-7-11-16-21-13(2)17(26-16)18(24)22-14-9-8-10-15(12-14)23-19(25)20(3,4)5/h8-10,12H,6-7,11H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of 2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55688150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).