N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide

C12H11N3O2S2 — CID 65215678

IUPACN-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
SMILESO=C(NCc1ccc(C#CCCO)s1)c1cnns1
InChIInChI=1S/C12H11N3O2S2/c16-6-2-1-3-9-4-5-10(18-9)7-13-12(17)11-8-14-15-19-11/h4-5,8,16H,2,6-7H2,(H,13,17)
InChIKeyGKQDMKBEDUUFRL-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.26
Rot. Bonds4

About N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide

N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide (PubChem CID 65215678) has the molecular formula C12H11N3O2S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
PubChem CID65215678
Molecular FormulaC12H11N3O2S2
Molecular Weight293.37 g/mol
Exact Mass293.03
IUPAC NameN-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
SMILESO=C(NCc1ccc(C#CCCO)s1)c1cnns1
InChIInChI=1S/C12H11N3O2S2/c16-6-2-1-3-9-4-5-10(18-9)7-13-12(17)11-8-14-15-19-11/h4-5,8,16H,2,6-7H2,(H,13,17)
InChIKeyGKQDMKBEDUUFRL-UHFFFAOYSA-N
XLogP1.26
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide?
The IUPAC name of N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide (CID 65215678) is N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide.
What is the SMILES notation for N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide?
The canonical SMILES for N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide is O=C(NCc1ccc(C#CCCO)s1)c1cnns1.
What is the InChIKey of N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide?
The InChIKey is GKQDMKBEDUUFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S2/c16-6-2-1-3-9-4-5-10(18-9)7-13-12(17)11-8-14-15-19-11/h4-5,8,16H,2,6-7H2,(H,13,17).
What are the key properties of N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide?
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide has a molecular weight of 293.37 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 65215678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).