2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one

C18H24N4OS2 — CID 37170612

IUPAC2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCc1nn(CN2CCN(C(=O)C(C)(C)c3ccccc3)CC2)c(=S)s1
InChIInChI=1S/C18H24N4OS2/c1-14-19-22(17(24)25-14)13-20-9-11-21(12-10-20)16(23)18(2,3)15-7-5-4-6-8-15/h4-8H,9-13H2,1-3H3
InChIKeyOWYMRRAIKYUIRP-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.06
Rot. Bonds4

About 2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one

2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 37170612) has the molecular formula C18H24N4OS2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one
PubChem CID37170612
Molecular FormulaC18H24N4OS2
Molecular Weight376.55 g/mol
Exact Mass376.14
IUPAC Name2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one
SMILESCc1nn(CN2CCN(C(=O)C(C)(C)c3ccccc3)CC2)c(=S)s1
InChIInChI=1S/C18H24N4OS2/c1-14-19-22(17(24)25-14)13-20-9-11-21(12-10-20)16(23)18(2,3)15-7-5-4-6-8-15/h4-8H,9-13H2,1-3H3
InChIKeyOWYMRRAIKYUIRP-UHFFFAOYSA-N
XLogP3.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]-6-(5-methylthiophen-2-yl)pyridazin-3-one
CID 86874336
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CID 51308016
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1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 110931592
N-(2-chlorophenyl)-2-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]acetamide
CID 29103255
2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 112766333
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 110346395
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CID 55496523
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 95758980
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one (CID 37170612) is 2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one is Cc1nn(CN2CCN(C(=O)C(C)(C)c3ccccc3)CC2)c(=S)s1.
What is the InChIKey of 2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is OWYMRRAIKYUIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS2/c1-14-19-22(17(24)25-14)13-20-9-11-21(12-10-20)16(23)18(2,3)15-7-5-4-6-8-15/h4-8H,9-13H2,1-3H3.
What are the key properties of 2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one?
2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 376.55 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 37170612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).