N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide

C20H23N5OS2 — CID 24591791

IUPACN-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCC(=O)N(c1nc(CSc2n[nH]c(C3CC3)n2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H23N5OS2/c1-11-7-12(2)17(13(3)8-11)25(14(4)26)20-21-16(10-28-20)9-27-19-22-18(23-24-19)15-5-6-15/h7-8,10,15H,5-6,9H2,1-4H3,(H,22,23,24)
InChIKeyFRZKNKKNYLNMIY-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.04
Rot. Bonds6

About N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide

N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 24591791) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID24591791
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC NameN-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCC(=O)N(c1nc(CSc2n[nH]c(C3CC3)n2)cs1)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H23N5OS2/c1-11-7-12(2)17(13(3)8-11)25(14(4)26)20-21-16(10-28-20)9-27-19-22-18(23-24-19)15-5-6-15/h7-8,10,15H,5-6,9H2,1-4H3,(H,22,23,24)
InChIKeyFRZKNKKNYLNMIY-UHFFFAOYSA-N
XLogP5.04
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide (CID 24591791) is N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide is CC(=O)N(c1nc(CSc2n[nH]c(C3CC3)n2)cs1)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is FRZKNKKNYLNMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-11-7-12(2)17(13(3)8-11)25(14(4)26)20-21-16(10-28-20)9-27-19-22-18(23-24-19)15-5-6-15/h7-8,10,15H,5-6,9H2,1-4H3,(H,22,23,24).
What are the key properties of N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide?
N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 413.57 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 24591791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).