N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide

C14H13N3O2S — CID 65216068

IUPACN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide
SMILESCc1cc(C#CCCO)ccc1NC(=O)c1csnn1
InChIInChI=1S/C14H13N3O2S/c1-10-8-11(4-2-3-7-18)5-6-12(10)15-14(19)13-9-20-17-16-13/h5-6,8-9,18H,3,7H2,1H3,(H,15,19)
InChIKeyZGFIGNOFBSUIAK-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.83
Rot. Bonds3

About N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide

N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide (PubChem CID 65216068) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide
PubChem CID65216068
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide
SMILESCc1cc(C#CCCO)ccc1NC(=O)c1csnn1
InChIInChI=1S/C14H13N3O2S/c1-10-8-11(4-2-3-7-18)5-6-12(10)15-14(19)13-9-20-17-16-13/h5-6,8-9,18H,3,7H2,1H3,(H,15,19)
InChIKeyZGFIGNOFBSUIAK-UHFFFAOYSA-N
XLogP1.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.83
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-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyridazine-4-carboxamide
CID 104671804
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 63079979
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]pyridine-2-carboxamide
CID 60813372
N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide
CID 65216612
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 60803537
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 62915609
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiadiazole-4-carboxamide
CID 65215906
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]pyridine-2-carboxamide
CID 62914335
N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]thiadiazole-5-carboxamide
CID 65215724
N-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-methylthiadiazole-4-carboxamide
CID 65216344
1-cyclobutyl-3-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]urea
CID 116658735
2-hydroxy-N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]benzamide
CID 60804357

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide (CID 65216068) is N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide is Cc1cc(C#CCCO)ccc1NC(=O)c1csnn1.
What is the InChIKey of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide?
The InChIKey is ZGFIGNOFBSUIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10-8-11(4-2-3-7-18)5-6-12(10)15-14(19)13-9-20-17-16-13/h5-6,8-9,18H,3,7H2,1H3,(H,15,19).
What are the key properties of N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide?
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide has a molecular weight of 287.34 g/mol, XLogP of 1.83, 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)-2-methylphenyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 65216068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).