2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C16H20N4OS3 — CID 51235450

IUPAC2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCSc1nnc(SC(C)C(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C16H20N4OS3/c1-12(23-16-18-17-15(22-2)24-16)14(21)20-10-8-19(9-11-20)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyLFLRDQWWBAPIAC-UHFFFAOYSA-N
MW380.56 g/mol
LogP3.09
Rot. Bonds5

About 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 51235450) has the molecular formula C16H20N4OS3 and a molecular weight of 380.56 g/mol. Its IUPAC name is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID51235450
Molecular FormulaC16H20N4OS3
Molecular Weight380.56 g/mol
Exact Mass380.08
IUPAC Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCSc1nnc(SC(C)C(=O)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C16H20N4OS3/c1-12(23-16-18-17-15(22-2)24-16)14(21)20-10-8-19(9-11-20)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyLFLRDQWWBAPIAC-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

ethyl (2R)-2-[[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 30863385
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-phenylpiperazin-1-yl)butanamide
CID 35271464
1-(4-phenylpiperazin-1-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanylpropan-1-one
CID 51280487
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 24500401
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 55422790
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 9327407
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46630044
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46619643
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819703

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 51235450) is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is CSc1nnc(SC(C)C(=O)N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is LFLRDQWWBAPIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS3/c1-12(23-16-18-17-15(22-2)24-16)14(21)20-10-8-19(9-11-20)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 380.56 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 51235450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).