4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide

C22H36N6O6S — CID 67922829

IUPAC4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide
SMILESCCN1CCN(CCN2CC[C@H](NC(=O)c3cc(S(=O)(=O)NC)c(N)cc3OC)[C@H](OC)C2)C1=O
InChIInChI=1S/C22H36N6O6S/c1-5-27-10-11-28(22(27)30)9-8-26-7-6-17(19(14-26)34-4)25-21(29)15-12-20(35(31,32)24-2)16(23)13-18(15)33-3/h12-13,17,19,24H,5-11,14,23H2,1-4H3,(H,25,29)/t17-,19+/m0/s1
InChIKeyNDYUQSKLOVQFLM-PKOBYXMFSA-N
MW512.63 g/mol
LogP-0.24
Rot. Bonds10

About 4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide

4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide (PubChem CID 67922829) has the molecular formula C22H36N6O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide
PubChem CID67922829
Molecular FormulaC22H36N6O6S
Molecular Weight512.63 g/mol
Exact Mass512.24
IUPAC Name4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide
SMILESCCN1CCN(CCN2CC[C@H](NC(=O)c3cc(S(=O)(=O)NC)c(N)cc3OC)[C@H](OC)C2)C1=O
InChIInChI=1S/C22H36N6O6S/c1-5-27-10-11-28(22(27)30)9-8-26-7-6-17(19(14-26)34-4)25-21(29)15-12-20(35(31,32)24-2)16(23)13-18(15)33-3/h12-13,17,19,24H,5-11,14,23H2,1-4H3,(H,25,29)/t17-,19+/m0/s1
InChIKeyNDYUQSKLOVQFLM-PKOBYXMFSA-N
XLogP-0.24
TPSA146.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide?
The IUPAC name of 4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide (CID 67922829) is 4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide.
What is the SMILES notation for 4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide?
The canonical SMILES for 4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide is CCN1CCN(CCN2CC[C@H](NC(=O)c3cc(S(=O)(=O)NC)c(N)cc3OC)[C@H](OC)C2)C1=O.
What is the InChIKey of 4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide?
The InChIKey is NDYUQSKLOVQFLM-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H36N6O6S/c1-5-27-10-11-28(22(27)30)9-8-26-7-6-17(19(14-26)34-4)25-21(29)15-12-20(35(31,32)24-2)16(23)13-18(15)33-3/h12-13,17,19,24H,5-11,14,23H2,1-4H3,(H,25,29)/t17-,19+/m0/s1.
What are the key properties of 4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide?
4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide has a molecular weight of 512.63 g/mol, XLogP of -0.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R,4S)-1-[2-(3-ethyl-2-oxoimidazolidin-1-yl)ethyl]-3-methoxypiperidin-4-yl]-2-methoxy-5-(methylsulfamoyl)benzamide is sourced from PubChem (CID 67922829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).