N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide

C27H28N4O2S — CID 139460044

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2C(=O)CCC23CN(C2CC2)C3)cc1
InChIInChI=1S/C27H28N4O2S/c28-22-10-7-20(24-2-1-13-34-24)14-23(22)29-26(33)19-5-3-18(4-6-19)15-31-25(32)11-12-27(31)16-30(17-27)21-8-9-21/h1-7,10,13-14,21H,8-9,11-12,15-17,28H2,(H,29,33)
InChIKeyZYZIIZWUSHYWEW-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.59
Rot. Bonds6

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide (PubChem CID 139460044) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide
PubChem CID139460044
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2C(=O)CCC23CN(C2CC2)C3)cc1
InChIInChI=1S/C27H28N4O2S/c28-22-10-7-20(24-2-1-13-34-24)14-23(22)29-26(33)19-5-3-18(4-6-19)15-31-25(32)11-12-27(31)16-30(17-27)21-8-9-21/h1-7,10,13-14,21H,8-9,11-12,15-17,28H2,(H,29,33)
InChIKeyZYZIIZWUSHYWEW-UHFFFAOYSA-N
XLogP4.59
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

HDAC inhibitor, Compound 1
CID 6918878
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218555
N-[2-amino-5-(thiophen-3-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylmethyl}benzamide
CID 25218556
5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
CID 155801618
N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
CID 155801622
SARS-CoV-2 PLpro Inhibitor, 65
CID 156907310
SARS-CoV-2-IN-95
CID 156907317
SARS-CoV-2 PLpro Inhibitor, 90
CID 156907331
N-[2-amino-5-(thiophen-2-yl)phenyl]-4-{1,8-diazaspiro[4.5]decan-8-ylcarbonyl}benzamide
CID 25218560
SARS-CoV-2 PLpro Inhibitor, 66
CID 156907311
SARS-CoV-2 PLpro Inhibitor, 74
CID 156907318
SARS-CoV-2 PLpro Inhibitor, 82
CID 156907325

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide (CID 139460044) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2C(=O)CCC23CN(C2CC2)C3)cc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide?
The InChIKey is ZYZIIZWUSHYWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c28-22-10-7-20(24-2-1-13-34-24)14-23(22)29-26(33)19-5-3-18(4-6-19)15-31-25(32)11-12-27(31)16-30(17-27)21-8-9-21/h1-7,10,13-14,21H,8-9,11-12,15-17,28H2,(H,29,33).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide?
N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide has a molecular weight of 472.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(2-cyclopropyl-6-oxo-2,5-diazaspiro[3.4]octan-5-yl)methyl]benzamide is sourced from PubChem (CID 139460044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).