N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide

C15H15N3O2S — CID 60805127

IUPACN-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1cc(NC(=O)c2snnc2C)ccc1C#CCCO
InChIInChI=1S/C15H15N3O2S/c1-10-9-13(7-6-12(10)5-3-4-8-19)16-15(20)14-11(2)17-18-21-14/h6-7,9,19H,4,8H2,1-2H3,(H,16,20)
InChIKeyPMEVPYCCEHPHSW-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.14
Rot. Bonds3

About N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide

N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 60805127) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID60805127
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCc1cc(NC(=O)c2snnc2C)ccc1C#CCCO
InChIInChI=1S/C15H15N3O2S/c1-10-9-13(7-6-12(10)5-3-4-8-19)16-15(20)14-11(2)17-18-21-14/h6-7,9,19H,4,8H2,1-2H3,(H,16,20)
InChIKeyPMEVPYCCEHPHSW-UHFFFAOYSA-N
XLogP2.14
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 63333768
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 65432952
N-(3-hydroxy-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 64792721
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 62915609
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 60804766
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylthiadiazole-5-carboxamide
CID 82767195
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60802770
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-3-methoxypropanamide
CID 62590421
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 65437435
N-(3,4-dichlorophenyl)-4-methylthiadiazole-5-carboxamide
CID 7293435
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 60803056
4-ethyl-N-[4-(4-hydroxybut-1-ynyl)phenyl]thiadiazole-5-carboxamide
CID 65207857

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide (CID 60805127) is N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide is Cc1cc(NC(=O)c2snnc2C)ccc1C#CCCO.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is PMEVPYCCEHPHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-10-9-13(7-6-12(10)5-3-4-8-19)16-15(20)14-11(2)17-18-21-14/h6-7,9,19H,4,8H2,1-2H3,(H,16,20).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide?
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 60805127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).