N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide

C11H17N3O2S2 — CID 71932191

IUPACN-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide
SMILESCC(=O)NCCCSCc1csc(NC(C)=O)n1
InChIInChI=1S/C11H17N3O2S2/c1-8(15)12-4-3-5-17-6-10-7-18-11(14-10)13-9(2)16/h7H,3-6H2,1-2H3,(H,12,15)(H,13,14,16)
InChIKeyCYRWQINDOFRAFC-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.86
Rot. Bonds7

About N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide (PubChem CID 71932191) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide
PubChem CID71932191
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC NameN-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide
SMILESCC(=O)NCCCSCc1csc(NC(C)=O)n1
InChIInChI=1S/C11H17N3O2S2/c1-8(15)12-4-3-5-17-6-10-7-18-11(14-10)13-9(2)16/h7H,3-6H2,1-2H3,(H,12,15)(H,13,14,16)
InChIKeyCYRWQINDOFRAFC-UHFFFAOYSA-N
XLogP1.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide?
The IUPAC name of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide (CID 71932191) is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide is CC(=O)NCCCSCc1csc(NC(C)=O)n1.
What is the InChIKey of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide?
The InChIKey is CYRWQINDOFRAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c1-8(15)12-4-3-5-17-6-10-7-18-11(14-10)13-9(2)16/h7H,3-6H2,1-2H3,(H,12,15)(H,13,14,16).
What are the key properties of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide?
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide has a molecular weight of 287.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 71932191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).