(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid

C19H26N2O4S — CID 97208156

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
SMILESO=C(O)[C@@H](c1ccc2c(c1)OCCO2)N1CCC(N2CCSCC2)CC1
InChIInChI=1S/C19H26N2O4S/c22-19(23)18(14-1-2-16-17(13-14)25-10-9-24-16)21-5-3-15(4-6-21)20-7-11-26-12-8-20/h1-2,13,15,18H,3-12H2,(H,22,23)/t18-/m1/s1
InChIKeyPVKZYFBJPLUVLC-GOSISDBHSA-N
MW378.49 g/mol
LogP2.10
Rot. Bonds4

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid (PubChem CID 97208156) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
PubChem CID97208156
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
SMILESO=C(O)[C@@H](c1ccc2c(c1)OCCO2)N1CCC(N2CCSCC2)CC1
InChIInChI=1S/C19H26N2O4S/c22-19(23)18(14-1-2-16-17(13-14)25-10-9-24-16)21-5-3-15(4-6-21)20-7-11-26-12-8-20/h1-2,13,15,18H,3-12H2,(H,22,23)/t18-/m1/s1
InChIKeyPVKZYFBJPLUVLC-GOSISDBHSA-N
XLogP2.10
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiomorpholin-4-ylacetic acid
CID 97191408
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
CID 97201372
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetic acid
CID 97188439
(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
CID 97200141
2-(3,4-dihydro-2H-chromen-6-yl)-2-pyrrolidin-1-ylacetic acid
CID 82485168
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 87000329
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
(2S)-2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 97203112
(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 97190102
2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetic acid
CID 72934020
2-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 72853099
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
CID 150604895

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid (CID 97208156) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid is O=C(O)[C@@H](c1ccc2c(c1)OCCO2)N1CCC(N2CCSCC2)CC1.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid?
The InChIKey is PVKZYFBJPLUVLC-GOSISDBHSA-N. The full InChI is InChI=1S/C19H26N2O4S/c22-19(23)18(14-1-2-16-17(13-14)25-10-9-24-16)21-5-3-15(4-6-21)20-7-11-26-12-8-20/h1-2,13,15,18H,3-12H2,(H,22,23)/t18-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid has a molecular weight of 378.49 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 97208156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).