2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide

C15H23N3O2S — CID 42795292

IUPAC2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESC#CCn1c(CO)cnc1SCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C15H23N3O2S/c1-6-7-17-13(9-19)8-16-15(17)21-10-14(20)18(11(2)3)12(4)5/h1,8,11-12,19H,7,9-10H2,2-5H3
InChIKeyJPOKBRARDZTQAG-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.75
Rot. Bonds7

About 2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide

2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide (PubChem CID 42795292) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
PubChem CID42795292
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
SMILESC#CCn1c(CO)cnc1SCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C15H23N3O2S/c1-6-7-17-13(9-19)8-16-15(17)21-10-14(20)18(11(2)3)12(4)5/h1,8,11-12,19H,7,9-10H2,2-5H3
InChIKeyJPOKBRARDZTQAG-UHFFFAOYSA-N
XLogP1.75
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.75
H-Bond Donors ≤ 51
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 2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide (CID 42795292) is 2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide is C#CCn1c(CO)cnc1SCC(=O)N(C(C)C)C(C)C.
What is the InChIKey of 2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
The InChIKey is JPOKBRARDZTQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-6-7-17-13(9-19)8-16-15(17)21-10-14(20)18(11(2)3)12(4)5/h1,8,11-12,19H,7,9-10H2,2-5H3.
What are the key properties of 2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide?
2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide has a molecular weight of 309.44 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-1-prop-2-ynylimidazol-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 42795292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).