3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione

C16H18N4OS3 — CID 51284264

IUPAC3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
SMILESCSc1nn(CN2CCC(c3nc4ccccc4o3)CC2)c(=S)s1
InChIInChI=1S/C16H18N4OS3/c1-23-15-18-20(16(22)24-15)10-19-8-6-11(7-9-19)14-17-12-4-2-3-5-13(12)21-14/h2-5,11H,6-10H2,1H3
InChIKeyBLHUAUCUTQZMMU-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.37
Rot. Bonds4

About 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione

3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione (PubChem CID 51284264) has the molecular formula C16H18N4OS3 and a molecular weight of 378.55 g/mol. Its IUPAC name is 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
PubChem CID51284264
Molecular FormulaC16H18N4OS3
Molecular Weight378.55 g/mol
Exact Mass378.06
IUPAC Name3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
SMILESCSc1nn(CN2CCC(c3nc4ccccc4o3)CC2)c(=S)s1
InChIInChI=1S/C16H18N4OS3/c1-23-15-18-20(16(22)24-15)10-19-8-6-11(7-9-19)14-17-12-4-2-3-5-13(12)21-14/h2-5,11H,6-10H2,1H3
InChIKeyBLHUAUCUTQZMMU-UHFFFAOYSA-N
XLogP4.37
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione (CID 51284264) is 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione is CSc1nn(CN2CCC(c3nc4ccccc4o3)CC2)c(=S)s1.
What is the InChIKey of 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione?
The InChIKey is BLHUAUCUTQZMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS3/c1-23-15-18-20(16(22)24-15)10-19-8-6-11(7-9-19)14-17-12-4-2-3-5-13(12)21-14/h2-5,11H,6-10H2,1H3.
What are the key properties of 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione?
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione has a molecular weight of 378.55 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 51284264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).