2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

C20H28N4OS2 — CID 86935751

IUPAC2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(CSc1ccccc1)C(=O)N1CCC(c2n[nH]c(=S)n2C(C)C)CC1
InChIInChI=1S/C20H28N4OS2/c1-14(2)24-18(21-22-20(24)26)16-9-11-23(12-10-16)19(25)15(3)13-27-17-7-5-4-6-8-17/h4-8,14-16H,9-13H2,1-3H3,(H,22,26)
InChIKeyCFCCGUXHVZDLJZ-UHFFFAOYSA-N
MW404.61 g/mol
LogP4.66
Rot. Bonds6

About 2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 86935751) has the molecular formula C20H28N4OS2 and a molecular weight of 404.61 g/mol. Its IUPAC name is 2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID86935751
Molecular FormulaC20H28N4OS2
Molecular Weight404.61 g/mol
Exact Mass404.17
IUPAC Name2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(CSc1ccccc1)C(=O)N1CCC(c2n[nH]c(=S)n2C(C)C)CC1
InChIInChI=1S/C20H28N4OS2/c1-14(2)24-18(21-22-20(24)26)16-9-11-23(12-10-16)19(25)15(3)13-27-17-7-5-4-6-8-17/h4-8,14-16H,9-13H2,1-3H3,(H,22,26)
InChIKeyCFCCGUXHVZDLJZ-UHFFFAOYSA-N
XLogP4.66
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (CID 86935751) is 2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is CC(CSc1ccccc1)C(=O)N1CCC(c2n[nH]c(=S)n2C(C)C)CC1.
What is the InChIKey of 2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is CFCCGUXHVZDLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS2/c1-14(2)24-18(21-22-20(24)26)16-9-11-23(12-10-16)19(25)15(3)13-27-17-7-5-4-6-8-17/h4-8,14-16H,9-13H2,1-3H3,(H,22,26).
What are the key properties of 2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 404.61 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylsulfanyl-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 86935751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).