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

C33H45N3O4S — CID 118307797

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)s1
InChIInChI=1S/C33H45N3O4S/c1-20-26(41-23(4)35-20)14-19-39-25-12-10-24(11-13-25)27-21(2)34-22(3)28(30(31(37)38)40-32(5,6)7)29(27)36-17-15-33(8,9)16-18-36/h10-13,30H,14-19H2,1-9H3,(H,37,38)/t30-/m0/s1
InChIKeyMVIBUMXRXJFVPH-PMERELPUSA-N
MW579.81 g/mol
LogP7.63
Rot. Bonds9

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307797) has the molecular formula C33H45N3O4S and a molecular weight of 579.81 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118307797
Molecular FormulaC33H45N3O4S
Molecular Weight579.81 g/mol
Exact Mass579.31
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)s1
InChIInChI=1S/C33H45N3O4S/c1-20-26(41-23(4)35-20)14-19-39-25-12-10-24(11-13-25)27-21(2)34-22(3)28(30(31(37)38)40-32(5,6)7)29(27)36-17-15-33(8,9)16-18-36/h10-13,30H,14-19H2,1-9H3,(H,37,38)/t30-/m0/s1
InChIKeyMVIBUMXRXJFVPH-PMERELPUSA-N
XLogP7.63
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.81
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-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)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307797) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(CCOc2ccc(-c3c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2)s1.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MVIBUMXRXJFVPH-PMERELPUSA-N. The full InChI is InChI=1S/C33H45N3O4S/c1-20-26(41-23(4)35-20)14-19-39-25-12-10-24(11-13-25)27-21(2)34-22(3)28(30(31(37)38)40-32(5,6)7)29(27)36-17-15-33(8,9)16-18-36/h10-13,30H,14-19H2,1-9H3,(H,37,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 579.81 g/mol, XLogP of 7.63, 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)-5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).