N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide

C14H12N2O2S — CID 60804690

IUPACN-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C14H12N2O2S/c1-10-13(19-9-15-10)14(18)16-12-6-2-4-11(8-12)5-3-7-17/h2,4,6,8-9,17H,7H2,1H3,(H,16,18)
InChIKeyVJVLEQDOFWCBRQ-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.05
Rot. Bonds2

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

N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 60804690) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID60804690
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)Nc1cccc(C#CCO)c1
InChIInChI=1S/C14H12N2O2S/c1-10-13(19-9-15-10)14(18)16-12-6-2-4-11(8-12)5-3-7-17/h2,4,6,8-9,17H,7H2,1H3,(H,16,18)
InChIKeyVJVLEQDOFWCBRQ-UHFFFAOYSA-N
XLogP2.05
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.05
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-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802770
N-[6-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 60804378
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830959
N-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 107578286
4-methyl-N-[3-(methylaminomethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 43601937
N-[3-(ethylaminomethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 43601238
4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 5297318
N-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 47035313
1-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-(3-methylphenyl)urea
CID 60804851
N-[3-(3-hydroxyprop-1-ynyl)phenyl]pyrazine-2-carboxamide
CID 62200673
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802744
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 65437435

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 60804690) is N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)Nc1cccc(C#CCO)c1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is VJVLEQDOFWCBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-10-13(19-9-15-10)14(18)16-12-6-2-4-11(8-12)5-3-7-17/h2,4,6,8-9,17H,7H2,1H3,(H,16,18).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 272.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 60804690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).