methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate

C18H22N2O4S3 — CID 71800829

IUPACmethyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(CSc3nc(C)cs3)CC2)cc1
InChIInChI=1S/C18H22N2O4S3/c1-13-11-25-18(19-13)26-12-14-7-9-20(10-8-14)27(22,23)16-5-3-15(4-6-16)17(21)24-2/h3-6,11,14H,7-10,12H2,1-2H3
InChIKeySLGKXPNXWJIUOM-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.43
Rot. Bonds6

About methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate

methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 71800829) has the molecular formula C18H22N2O4S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID71800829
Molecular FormulaC18H22N2O4S3
Molecular Weight426.59 g/mol
Exact Mass426.07
IUPAC Namemethyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(CSc3nc(C)cs3)CC2)cc1
InChIInChI=1S/C18H22N2O4S3/c1-13-11-25-18(19-13)26-12-14-7-9-20(10-8-14)27(22,23)16-5-3-15(4-6-16)17(21)24-2/h3-6,11,14H,7-10,12H2,1-2H3
InChIKeySLGKXPNXWJIUOM-UHFFFAOYSA-N
XLogP3.43
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate (CID 71800829) is methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(CSc3nc(C)cs3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is SLGKXPNXWJIUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S3/c1-13-11-25-18(19-13)26-12-14-7-9-20(10-8-14)27(22,23)16-5-3-15(4-6-16)17(21)24-2/h3-6,11,14H,7-10,12H2,1-2H3.
What are the key properties of methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate?
methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 426.59 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 71800829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).