2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone

C18H24N2OS3 — CID 71801011

IUPAC2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCC(CSC2=NCCS2)CC1
InChIInChI=1S/C18H24N2OS3/c21-17(14-22-12-15-4-2-1-3-5-15)20-9-6-16(7-10-20)13-24-18-19-8-11-23-18/h1-5,16H,6-14H2
InChIKeyMTQPQGKRGPKCAK-UHFFFAOYSA-N
MW380.60 g/mol
LogP3.99
Rot. Bonds6

About 2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone

2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone (PubChem CID 71801011) has the molecular formula C18H24N2OS3 and a molecular weight of 380.60 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
PubChem CID71801011
Molecular FormulaC18H24N2OS3
Molecular Weight380.60 g/mol
Exact Mass380.11
IUPAC Name2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCC(CSC2=NCCS2)CC1
InChIInChI=1S/C18H24N2OS3/c21-17(14-22-12-15-4-2-1-3-5-15)20-9-6-16(7-10-20)13-24-18-19-8-11-23-18/h1-5,16H,6-14H2
InChIKeyMTQPQGKRGPKCAK-UHFFFAOYSA-N
XLogP3.99
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone (CID 71801011) is 2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCC(CSC2=NCCS2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone?
The InChIKey is MTQPQGKRGPKCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS3/c21-17(14-22-12-15-4-2-1-3-5-15)20-9-6-16(7-10-20)13-24-18-19-8-11-23-18/h1-5,16H,6-14H2.
What are the key properties of 2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone has a molecular weight of 380.60 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 71801011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).