(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H43N3O4S — CID 118307685

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncsc1CCOc1ccc(-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)cc1
InChIInChI=1S/C32H43N3O4S/c1-20-25(40-19-33-20)13-18-38-24-11-9-23(10-12-24)26-21(2)34-22(3)27(29(30(36)37)39-31(4,5)6)28(26)35-16-14-32(7,8)15-17-35/h9-12,19,29H,13-18H2,1-8H3,(H,36,37)/t29-/m0/s1
InChIKeyGYYZAFAERWDLBX-LJAQVGFWSA-N
MW565.78 g/mol
LogP7.32
Rot. Bonds9

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307685) has the molecular formula C32H43N3O4S and a molecular weight of 565.78 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118307685
Molecular FormulaC32H43N3O4S
Molecular Weight565.78 g/mol
Exact Mass565.30
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncsc1CCOc1ccc(-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)cc1
InChIInChI=1S/C32H43N3O4S/c1-20-25(40-19-33-20)13-18-38-24-11-9-23(10-12-24)26-21(2)34-22(3)27(29(30(36)37)39-31(4,5)6)28(26)35-16-14-32(7,8)15-17-35/h9-12,19,29H,13-18H2,1-8H3,(H,36,37)/t29-/m0/s1
InChIKeyGYYZAFAERWDLBX-LJAQVGFWSA-N
XLogP7.32
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307685) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncsc1CCOc1ccc(-c2c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GYYZAFAERWDLBX-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H43N3O4S/c1-20-25(40-19-33-20)13-18-38-24-11-9-23(10-12-24)26-21(2)34-22(3)27(29(30(36)37)39-31(4,5)6)28(26)35-16-14-32(7,8)15-17-35/h9-12,19,29H,13-18H2,1-8H3,(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 565.78 g/mol, XLogP of 7.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).