N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide

C33H42N4O5S — CID 143833860

IUPACN-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide
SMILESC=CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(C2O[C@]3(c4ccccc4)CN(C(=O)C4CCCC4)C[C@H]23)CC1
InChIInChI=1S/C33H42N4O5S/c1-2-18-37(30(38)21-24-12-14-28(15-13-24)43(34,40)41)27-16-19-35(20-17-27)32-29-22-36(31(39)25-8-6-7-9-25)23-33(29,42-32)26-10-4-3-5-11-26/h2-5,10-15,25,27,29,32H,1,6-9,16-23H2,(H2,34,40,41)/t29-,32?,33+/m1/s1
InChIKeyGHQYVZDMZZYUAI-RVOOTOOUSA-N
MW606.79 g/mol
LogP3.26
Rot. Bonds9

About N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide

N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide (PubChem CID 143833860) has the molecular formula C33H42N4O5S and a molecular weight of 606.79 g/mol. Its IUPAC name is N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide
PubChem CID143833860
Molecular FormulaC33H42N4O5S
Molecular Weight606.79 g/mol
Exact Mass606.29
IUPAC NameN-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide
SMILESC=CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(C2O[C@]3(c4ccccc4)CN(C(=O)C4CCCC4)C[C@H]23)CC1
InChIInChI=1S/C33H42N4O5S/c1-2-18-37(30(38)21-24-12-14-28(15-13-24)43(34,40)41)27-16-19-35(20-17-27)32-29-22-36(31(39)25-8-6-7-9-25)23-33(29,42-32)26-10-4-3-5-11-26/h2-5,10-15,25,27,29,32H,1,6-9,16-23H2,(H2,34,40,41)/t29-,32?,33+/m1/s1
InChIKeyGHQYVZDMZZYUAI-RVOOTOOUSA-N
XLogP3.26
TPSA113.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.79
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,1,3-benzoxadiazol-5-ylmethyl N-[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 89167068
1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-3-[(4-fluorophenyl)methyl]-1-prop-2-enylurea
CID 89167335
1-[1-[[1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-3-phenyl-1-prop-2-enylurea
CID 11685173
3-(4-chlorophenyl)-1-[1-[(3R,4S)-1-(cyclopentanecarbonyl)-4-methyl-3-phenylpyrrolidin-3-yl]oxypiperidin-4-yl]-1-prop-2-enylurea
CID 143836458
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
1-[3-[hydroxy(methyl)amino]cycloheptyl]-1-prop-2-enyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 143836411
buta-1,3-diene;2-phenyl-N-piperidin-4-yl-N-prop-2-enylacetamide;propane
CID 142909540
N-benzyl-N-cyclopropyl-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 46420855
[(Z)-[3-[[[1-[[(3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-prop-2-enylcarbamoyl]oxymethyl]-6-iminocyclohexa-2,4-dien-1-ylidene]amino]oxidanium
CID 143836522
2-(4-methoxyphenyl)-N-(1-methylpiperidin-4-yl)-N-prop-2-enylacetamide
CID 89167069
cyclopentyl-[(3R,4S)-3-hydroxy-3-phenyl-4-[[4-(prop-2-enylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 149358531
N-[3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]cyclopentanecarboxamide
CID 10209551

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide?
The IUPAC name of N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide (CID 143833860) is N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide is C=CCN(C(=O)Cc1ccc(S(N)(=O)=O)cc1)C1CCN(C2O[C@]3(c4ccccc4)CN(C(=O)C4CCCC4)C[C@H]23)CC1.
What is the InChIKey of N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide?
The InChIKey is GHQYVZDMZZYUAI-RVOOTOOUSA-N. The full InChI is InChI=1S/C33H42N4O5S/c1-2-18-37(30(38)21-24-12-14-28(15-13-24)43(34,40)41)27-16-19-35(20-17-27)32-29-22-36(31(39)25-8-6-7-9-25)23-33(29,42-32)26-10-4-3-5-11-26/h2-5,10-15,25,27,29,32H,1,6-9,16-23H2,(H2,34,40,41)/t29-,32?,33+/m1/s1.
What are the key properties of N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide?
N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide has a molecular weight of 606.79 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S,5R)-3-(cyclopentanecarbonyl)-5-phenyl-6-oxa-3-azabicyclo[3.2.0]heptan-7-yl]piperidin-4-yl]-N-prop-2-enyl-2-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 143833860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).