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

C14H15N3O2S2 — CID 65207250

IUPACN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCc1ccc(C#CCO)s1
InChIInChI=1S/C14H15N3O2S2/c1-2-4-12-13(21-17-16-12)14(19)15-9-11-7-6-10(20-11)5-3-8-18/h6-7,18H,2,4,8-9H2,1H3,(H,15,19)
InChIKeyMQDXXCCWVUDYCG-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.83
Rot. Bonds5

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

N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide (PubChem CID 65207250) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide
PubChem CID65207250
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCc1ccc(C#CCO)s1
InChIInChI=1S/C14H15N3O2S2/c1-2-4-12-13(21-17-16-12)14(19)15-9-11-7-6-10(20-11)5-3-8-18/h6-7,18H,2,4,8-9H2,1H3,(H,15,19)
InChIKeyMQDXXCCWVUDYCG-UHFFFAOYSA-N
XLogP1.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.83
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-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide (CID 65207250) is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCc1ccc(C#CCO)s1.
What is the InChIKey of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is MQDXXCCWVUDYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-2-4-12-13(21-17-16-12)14(19)15-9-11-7-6-10(20-11)5-3-8-18/h6-7,18H,2,4,8-9H2,1H3,(H,15,19).
What are the key properties of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide?
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 1.83, 5 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]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 65207250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).