N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide

C12H10N2O2S2 — CID 60803344

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
SMILESO=C(Nc1ncc(C#CCCO)s1)c1ccsc1
InChIInChI=1S/C12H10N2O2S2/c15-5-2-1-3-10-7-13-12(18-10)14-11(16)9-4-6-17-8-9/h4,6-8,15H,2,5H2,(H,13,14,16)
InChIKeyLSELQUMJJSNPMW-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.19
Rot. Bonds3

About N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide (PubChem CID 60803344) has the molecular formula C12H10N2O2S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
PubChem CID60803344
Molecular FormulaC12H10N2O2S2
Molecular Weight278.36 g/mol
Exact Mass278.02
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
SMILESO=C(Nc1ncc(C#CCCO)s1)c1ccsc1
InChIInChI=1S/C12H10N2O2S2/c15-5-2-1-3-10-7-13-12(18-10)14-11(16)9-4-6-17-8-9/h4,6-8,15H,2,5H2,(H,13,14,16)
InChIKeyLSELQUMJJSNPMW-UHFFFAOYSA-N
XLogP2.19
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide (CID 60803344) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide is O=C(Nc1ncc(C#CCCO)s1)c1ccsc1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide?
The InChIKey is LSELQUMJJSNPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S2/c15-5-2-1-3-10-7-13-12(18-10)14-11(16)9-4-6-17-8-9/h4,6-8,15H,2,5H2,(H,13,14,16).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide has a molecular weight of 278.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 60803344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).