N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide

C14H13N3O2S — CID 65215264

IUPACN-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide
SMILESCC(NC(=O)c1cnns1)c1cccc(C#CCO)c1
InChIInChI=1S/C14H13N3O2S/c1-10(16-14(19)13-9-15-17-20-13)12-6-2-4-11(8-12)5-3-7-18/h2,4,6,8-10,18H,7H2,1H3,(H,16,19)
InChIKeyCGJGXNQFMBRZGS-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.37
Rot. Bonds3

About N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide

N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide (PubChem CID 65215264) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide
PubChem CID65215264
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide
SMILESCC(NC(=O)c1cnns1)c1cccc(C#CCO)c1
InChIInChI=1S/C14H13N3O2S/c1-10(16-14(19)13-9-15-17-20-13)12-6-2-4-11(8-12)5-3-7-18/h2,4,6,8-10,18H,7H2,1H3,(H,16,19)
InChIKeyCGJGXNQFMBRZGS-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 102922419
N-[4-(3-hydroxyprop-1-ynyl)-2-methylphenyl]thiadiazole-5-carboxamide
CID 65215724
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-2-methoxy-2-methylpropanamide
CID 103021864
1-cyclobutyl-3-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]urea
CID 116658753
N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215156
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 107577931
N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide
CID 65216183
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]-2-methyloxolane-3-carboxamide
CID 79755724
N-(1-hydroxypropan-2-yl)thiadiazole-5-carboxamide
CID 43522681
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 65215157
5-(3-hydroxyprop-1-ynyl)-N-(1-pyridin-4-ylethyl)pyridine-2-carboxamide
CID 62958085
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 82766896

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide (CID 65215264) is N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide is CC(NC(=O)c1cnns1)c1cccc(C#CCO)c1.
What is the InChIKey of N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide?
The InChIKey is CGJGXNQFMBRZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10(16-14(19)13-9-15-17-20-13)12-6-2-4-11(8-12)5-3-7-18/h2,4,6,8-10,18H,7H2,1H3,(H,16,19).
What are the key properties of N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide?
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide has a molecular weight of 287.34 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 65215264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).