N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide

C16H26N2O2S2 — CID 11595341

IUPACN-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide
SMILESCC(C)(C)c1csc(CC(=O)CCCCCNC(=O)CS)n1
InChIInChI=1S/C16H26N2O2S2/c1-16(2,3)13-11-22-15(18-13)9-12(19)7-5-4-6-8-17-14(20)10-21/h11,21H,4-10H2,1-3H3,(H,17,20)
InChIKeyFLQDDJVZMSWCKR-UHFFFAOYSA-N
MW342.53 g/mol
LogP3.16
Rot. Bonds9

About N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide

N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide (PubChem CID 11595341) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide
PubChem CID11595341
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC NameN-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide
SMILESCC(C)(C)c1csc(CC(=O)CCCCCNC(=O)CS)n1
InChIInChI=1S/C16H26N2O2S2/c1-16(2,3)13-11-22-15(18-13)9-12(19)7-5-4-6-8-17-14(20)10-21/h11,21H,4-10H2,1-3H3,(H,17,20)
InChIKeyFLQDDJVZMSWCKR-UHFFFAOYSA-N
XLogP3.16
TPSA59.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide?
The IUPAC name of N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide (CID 11595341) is N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide?
The canonical SMILES for N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide is CC(C)(C)c1csc(CC(=O)CCCCCNC(=O)CS)n1.
What is the InChIKey of N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide?
The InChIKey is FLQDDJVZMSWCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S2/c1-16(2,3)13-11-22-15(18-13)9-12(19)7-5-4-6-8-17-14(20)10-21/h11,21H,4-10H2,1-3H3,(H,17,20).
What are the key properties of N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide?
N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide has a molecular weight of 342.53 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-tert-butyl-1,3-thiazol-2-yl)-6-oxoheptyl]-2-sulfanylacetamide is sourced from PubChem (CID 11595341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).