N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide

C14H13N3O2S — CID 65216183

IUPACN-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide
SMILESCC(NC(=O)c1csnn1)c1ccc(C#CCO)cc1
InChIInChI=1S/C14H13N3O2S/c1-10(15-14(19)13-9-20-17-16-13)12-6-4-11(5-7-12)3-2-8-18/h4-7,9-10,18H,8H2,1H3,(H,15,19)
InChIKeyKKUIRQLFRFMCFS-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.37
Rot. Bonds3

About N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide

N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide (PubChem CID 65216183) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide
PubChem CID65216183
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide
SMILESCC(NC(=O)c1csnn1)c1ccc(C#CCO)cc1
InChIInChI=1S/C14H13N3O2S/c1-10(15-14(19)13-9-20-17-16-13)12-6-4-11(5-7-12)3-2-8-18/h4-7,9-10,18H,8H2,1H3,(H,15,19)
InChIKeyKKUIRQLFRFMCFS-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-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide
CID 65216612
4-[1-(thiadiazole-4-carbonylamino)ethyl]benzenesulfonyl chloride
CID 65214562
5-(3-hydroxyprop-1-ynyl)-N-(1-pyridin-4-ylethyl)pyridine-2-carboxamide
CID 62958085
N-[1-(3-aminophenyl)ethyl]thiadiazole-4-carboxamide
CID 65214697
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-5-carboxamide
CID 65215264
N-[1-(4-fluorophenyl)ethyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79690063
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
CID 65215798
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]thiadiazole-4-carboxamide
CID 65216068
N-hex-1-yn-3-ylthiadiazole-4-carboxamide
CID 103529036
3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid
CID 104501495
(2S)-2-phenyl-2-(thiadiazole-4-carbonylamino)acetic acid
CID 103804690
N-[1-[3-(3-hydroxyprop-1-ynyl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 102922419

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide (CID 65216183) is N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide is CC(NC(=O)c1csnn1)c1ccc(C#CCO)cc1.
What is the InChIKey of N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide?
The InChIKey is KKUIRQLFRFMCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-10(15-14(19)13-9-20-17-16-13)12-6-4-11(5-7-12)3-2-8-18/h4-7,9-10,18H,8H2,1H3,(H,15,19).
What are the key properties of N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide?
N-[1-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-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-[4-(3-hydroxyprop-1-ynyl)phenyl]ethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 65216183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).