N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide

C16H16N2O2S — CID 107578286

IUPACN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(C#CCCO)cc(NC(=O)c2scnc2C)c1
InChIInChI=1S/C16H16N2O2S/c1-11-7-13(5-3-4-6-19)9-14(8-11)18-16(20)15-12(2)17-10-21-15/h7-10,19H,4,6H2,1-2H3,(H,18,20)
InChIKeyDEURBLUXQNXCLJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.75
Rot. Bonds3

About N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 107578286) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID107578286
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1cc(C#CCCO)cc(NC(=O)c2scnc2C)c1
InChIInChI=1S/C16H16N2O2S/c1-11-7-13(5-3-4-6-19)9-14(8-11)18-16(20)15-12(2)17-10-21-15/h7-10,19H,4,6H2,1-2H3,(H,18,20)
InChIKeyDEURBLUXQNXCLJ-UHFFFAOYSA-N
XLogP2.75
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 65437435
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60804690
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 107578159
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3-methylurea
CID 107578948
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1H-pyrazole-4-carboxamide
CID 107578257
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1-methylpyrrole-2-carboxamide
CID 107578204
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 107578523
N-(3-fluoro-5-methylphenyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 79046243
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613
N-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 107578779
5-(4-hydroxybut-1-ynyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-carboxamide
CID 63283949

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 107578286) is N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1cc(C#CCCO)cc(NC(=O)c2scnc2C)c1.
What is the InChIKey of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is DEURBLUXQNXCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-7-13(5-3-4-6-19)9-14(8-11)18-16(20)15-12(2)17-10-21-15/h7-10,19H,4,6H2,1-2H3,(H,18,20).
What are the key properties of N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 107578286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).