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

C12H14N2O2S — CID 60803168

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H14N2O2S/c1-8-6-10(8)11(16)14-12-13-7-9(17-12)4-2-3-5-15/h7-8,10,15H,3,5-6H2,1H3,(H,13,14,16)
InChIKeyZECRDZBPBRHYIU-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.47
Rot. Bonds3

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

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 60803168) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID60803168
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
SMILESCC1CC1C(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H14N2O2S/c1-8-6-10(8)11(16)14-12-13-7-9(17-12)4-2-3-5-15/h7-8,10,15H,3,5-6H2,1H3,(H,13,14,16)
InChIKeyZECRDZBPBRHYIU-UHFFFAOYSA-N
XLogP1.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide (CID 60803168) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide is CC1CC1C(=O)Nc1ncc(C#CCCO)s1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is ZECRDZBPBRHYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-6-10(8)11(16)14-12-13-7-9(17-12)4-2-3-5-15/h7-8,10,15H,3,5-6H2,1H3,(H,13,14,16).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 250.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 60803168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).