N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide

C11H9N3O2S2 — CID 65215798

IUPACN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
SMILESO=C(NCc1ccc(C#CCO)s1)c1csnn1
InChIInChI=1S/C11H9N3O2S2/c15-5-1-2-8-3-4-9(18-8)6-12-11(16)10-7-17-14-13-10/h3-4,7,15H,5-6H2,(H,12,16)
InChIKeyPDAKVTFPOUIHHH-UHFFFAOYSA-N
MW279.35 g/mol
LogP0.87
Rot. Bonds3

About N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide

N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide (PubChem CID 65215798) has the molecular formula C11H9N3O2S2 and a molecular weight of 279.35 g/mol. Its IUPAC name is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
PubChem CID65215798
Molecular FormulaC11H9N3O2S2
Molecular Weight279.35 g/mol
Exact Mass279.01
IUPAC NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide
SMILESO=C(NCc1ccc(C#CCO)s1)c1csnn1
InChIInChI=1S/C11H9N3O2S2/c15-5-1-2-8-3-4-9(18-8)6-12-11(16)10-7-17-14-13-10/h3-4,7,15H,5-6H2,(H,12,16)
InChIKeyPDAKVTFPOUIHHH-UHFFFAOYSA-N
XLogP0.87
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyphenyl)-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]acetamide
CID 80722992
2,5-dihydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 107725453
2,5-dichloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963931
5-ethyl-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]furan-2-carboxamide
CID 79095339
N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
CID 65215678
N-[4-(3-hydroxyprop-1-ynyl)phenyl]thiadiazole-4-carboxamide
CID 65216612
2-fluoro-4-hydroxy-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]benzamide
CID 107677280
5-bromo-N-[[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963936
2-chloro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-methylbenzamide
CID 106862547
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methoxy-2-methylpropanamide
CID 103021901
N-[(4-bromothiophen-2-yl)methyl]thiadiazole-4-carboxamide
CID 47352361
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-5-methyloxolane-2-carboxamide
CID 81329988

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide (CID 65215798) is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide is O=C(NCc1ccc(C#CCO)s1)c1csnn1.
What is the InChIKey of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide?
The InChIKey is PDAKVTFPOUIHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S2/c15-5-1-2-8-3-4-9(18-8)6-12-11(16)10-7-17-14-13-10/h3-4,7,15H,5-6H2,(H,12,16).
What are the key properties of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide?
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide has a molecular weight of 279.35 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 65215798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).