2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid

C25H30N4O3S — CID 67394814

IUPAC2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid
SMILESCCOc1cccc(-c2cccc(N3CCC(CCN(Cc4cscn4)C(=O)O)CC3)n2)c1
InChIInChI=1S/C25H30N4O3S/c1-2-32-22-6-3-5-20(15-22)23-7-4-8-24(27-23)28-12-9-19(10-13-28)11-14-29(25(30)31)16-21-17-33-18-26-21/h3-8,15,17-19H,2,9-14,16H2,1H3,(H,30,31)
InChIKeyRYNOVPHBQZTSRG-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.39
Rot. Bonds9

About 2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid

2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid (PubChem CID 67394814) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid.

Molecular Properties

Compound Name2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid
PubChem CID67394814
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid
SMILESCCOc1cccc(-c2cccc(N3CCC(CCN(Cc4cscn4)C(=O)O)CC3)n2)c1
InChIInChI=1S/C25H30N4O3S/c1-2-32-22-6-3-5-20(15-22)23-7-4-8-24(27-23)28-12-9-19(10-13-28)11-14-29(25(30)31)16-21-17-33-18-26-21/h3-8,15,17-19H,2,9-14,16H2,1H3,(H,30,31)
InChIKeyRYNOVPHBQZTSRG-UHFFFAOYSA-N
XLogP5.39
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid?
The IUPAC name of 2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid (CID 67394814) is 2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid.
What is the SMILES notation for 2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid?
The canonical SMILES for 2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid is CCOc1cccc(-c2cccc(N3CCC(CCN(Cc4cscn4)C(=O)O)CC3)n2)c1.
What is the InChIKey of 2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid?
The InChIKey is RYNOVPHBQZTSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-2-32-22-6-3-5-20(15-22)23-7-4-8-24(27-23)28-12-9-19(10-13-28)11-14-29(25(30)31)16-21-17-33-18-26-21/h3-8,15,17-19H,2,9-14,16H2,1H3,(H,30,31).
What are the key properties of 2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid?
2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid has a molecular weight of 466.61 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid is sourced from PubChem (CID 67394814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).