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

C13H14N4O2S — CID 60802820

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide
SMILESO=C(CCn1ccnc1)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C13H14N4O2S/c18-8-2-1-3-11-9-15-13(20-11)16-12(19)4-6-17-7-5-14-10-17/h5,7,9-10,18H,2,4,6,8H2,(H,15,16,19)
InChIKeyWPQOVHIAHDVFCW-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.10
Rot. Bonds5

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

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide (PubChem CID 60802820) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide
PubChem CID60802820
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide
SMILESO=C(CCn1ccnc1)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C13H14N4O2S/c18-8-2-1-3-11-9-15-13(20-11)16-12(19)4-6-17-7-5-14-10-17/h5,7,9-10,18H,2,4,6,8H2,(H,15,16,19)
InChIKeyWPQOVHIAHDVFCW-UHFFFAOYSA-N
XLogP1.10
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.10
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)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide (CID 60802820) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide is O=C(CCn1ccnc1)Nc1ncc(C#CCCO)s1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide?
The InChIKey is WPQOVHIAHDVFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-8-2-1-3-11-9-15-13(20-11)16-12(19)4-6-17-7-5-14-10-17/h5,7,9-10,18H,2,4,6,8H2,(H,15,16,19).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide has a molecular weight of 290.35 g/mol, XLogP of 1.10, 5 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)-1,3-thiazol-2-yl]-3-imidazol-1-ylpropanamide is sourced from PubChem (CID 60802820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).