(2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine

C19H26N2O5S3 — CID 26874247

IUPAC(2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine
SMILESCCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@@H](C)O[C@@H](C)C2)s1
InChIInChI=1S/C19H26N2O5S3/c1-5-10-28(22,23)19-20-17(29(24,25)16-8-6-13(2)7-9-16)18(27-19)21-11-14(3)26-15(4)12-21/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15+
InChIKeyNHHDYCJDOOZVBG-GASCZTMLSA-N
MW458.63 g/mol
LogP3.08
Rot. Bonds6

About (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine

(2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine (PubChem CID 26874247) has the molecular formula C19H26N2O5S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine
PubChem CID26874247
Molecular FormulaC19H26N2O5S3
Molecular Weight458.63 g/mol
Exact Mass458.10
IUPAC Name(2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine
SMILESCCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@@H](C)O[C@@H](C)C2)s1
InChIInChI=1S/C19H26N2O5S3/c1-5-10-28(22,23)19-20-17(29(24,25)16-8-6-13(2)7-9-16)18(27-19)21-11-14(3)26-15(4)12-21/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15+
InChIKeyNHHDYCJDOOZVBG-GASCZTMLSA-N
XLogP3.08
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine (CID 26874247) is (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine is CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2C[C@@H](C)O[C@@H](C)C2)s1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine?
The InChIKey is NHHDYCJDOOZVBG-GASCZTMLSA-N. The full InChI is InChI=1S/C19H26N2O5S3/c1-5-10-28(22,23)19-20-17(29(24,25)16-8-6-13(2)7-9-16)18(27-19)21-11-14(3)26-15(4)12-21/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15+.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine?
(2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine has a molecular weight of 458.63 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine is sourced from PubChem (CID 26874247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).