(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid

C18H25FN2O3S — CID 97200141

IUPAC(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
SMILESCOc1ccc(F)cc1[C@@H](C(=O)O)N1CCC(N2CCSCC2)CC1
InChIInChI=1S/C18H25FN2O3S/c1-24-16-3-2-13(19)12-15(16)17(18(22)23)21-6-4-14(5-7-21)20-8-10-25-11-9-20/h2-3,12,14,17H,4-11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyFNSSOBDMNUWHNB-KRWDZBQOSA-N
MW368.47 g/mol
LogP2.47
Rot. Bonds5

About (2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid

(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid (PubChem CID 97200141) has the molecular formula C18H25FN2O3S and a molecular weight of 368.47 g/mol. Its IUPAC name is (2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
PubChem CID97200141
Molecular FormulaC18H25FN2O3S
Molecular Weight368.47 g/mol
Exact Mass368.16
IUPAC Name(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
SMILESCOc1ccc(F)cc1[C@@H](C(=O)O)N1CCC(N2CCSCC2)CC1
InChIInChI=1S/C18H25FN2O3S/c1-24-16-3-2-13(19)12-15(16)17(18(22)23)21-6-4-14(5-7-21)20-8-10-25-11-9-20/h2-3,12,14,17H,4-11H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyFNSSOBDMNUWHNB-KRWDZBQOSA-N
XLogP2.47
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid
CID 72934013
2-(5-fluoro-2-methoxyphenyl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)acetic acid
CID 46993219
(2R)-2-(4-hydroxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
CID 97282266
(2S)-2-(5-fluoro-2-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetic acid
CID 95046791
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
CID 97208156
(2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
CID 97201464
2-(4-fluoro-2-methoxyphenyl)-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid
CID 72940551
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 84747093
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72932556
(2S)-2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 97203112
2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid?
The IUPAC name of (2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid (CID 97200141) is (2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid?
The canonical SMILES for (2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid is COc1ccc(F)cc1[C@@H](C(=O)O)N1CCC(N2CCSCC2)CC1.
What is the InChIKey of (2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid?
The InChIKey is FNSSOBDMNUWHNB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25FN2O3S/c1-24-16-3-2-13(19)12-15(16)17(18(22)23)21-6-4-14(5-7-21)20-8-10-25-11-9-20/h2-3,12,14,17H,4-11H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid?
(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid has a molecular weight of 368.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 97200141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).