N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide

C24H33N5O5S — CID 156541466

IUPACN-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)C3CCN(S(C)(=O)=O)CC3)n2)C1
InChIInChI=1S/C24H33N5O5S/c1-3-33-20-8-4-5-9-21(20)34-19-7-6-12-28(17-19)23-16-25-15-22(26-23)27-24(30)18-10-13-29(14-11-18)35(2,31)32/h4-5,8-9,15-16,18-19H,3,6-7,10-14,17H2,1-2H3,(H,26,27,30)/t19-/m1/s1
InChIKeyLPPVRRFXIYLDMM-LJQANCHMSA-N
MW503.63 g/mol
LogP2.53
Rot. Bonds8

About N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide

N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 156541466) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID156541466
Molecular FormulaC24H33N5O5S
Molecular Weight503.63 g/mol
Exact Mass503.22
IUPAC NameN-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)C3CCN(S(C)(=O)=O)CC3)n2)C1
InChIInChI=1S/C24H33N5O5S/c1-3-33-20-8-4-5-9-21(20)34-19-7-6-12-28(17-19)23-16-25-15-22(26-23)27-24(30)18-10-13-29(14-11-18)35(2,31)32/h4-5,8-9,15-16,18-19H,3,6-7,10-14,17H2,1-2H3,(H,26,27,30)/t19-/m1/s1
InChIKeyLPPVRRFXIYLDMM-LJQANCHMSA-N
XLogP2.53
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide (CID 156541466) is N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide is CCOc1ccccc1O[C@@H]1CCCN(c2cncc(NC(=O)C3CCN(S(C)(=O)=O)CC3)n2)C1.
What is the InChIKey of N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is LPPVRRFXIYLDMM-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-3-33-20-8-4-5-9-21(20)34-19-7-6-12-28(17-19)23-16-25-15-22(26-23)27-24(30)18-10-13-29(14-11-18)35(2,31)32/h4-5,8-9,15-16,18-19H,3,6-7,10-14,17H2,1-2H3,(H,26,27,30)/t19-/m1/s1.
What are the key properties of N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 156541466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).