5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide

C23H25N3OS — CID 156907311

IUPAC5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccsc2)c1
InChIInChI=1S/C23H25N3OS/c1-15-6-7-20(26-21-12-24-13-21)11-22(15)23(27)25-16(2)17-4-3-5-18(10-17)19-8-9-28-14-19/h3-11,14,16,21,24,26H,12-13H2,1-2H3,(H,25,27)/t16-/m1/s1
InChIKeyJBWNMEWBKFCZKB-MRXNPFEDSA-N
MW391.54 g/mol
LogP4.60
Rot. Bonds6

About 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide (PubChem CID 156907311) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide
PubChem CID156907311
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccsc2)c1
InChIInChI=1S/C23H25N3OS/c1-15-6-7-20(26-21-12-24-13-21)11-22(15)23(27)25-16(2)17-4-3-5-18(10-17)19-8-9-28-14-19/h3-11,14,16,21,24,26H,12-13H2,1-2H3,(H,25,27)/t16-/m1/s1
InChIKeyJBWNMEWBKFCZKB-MRXNPFEDSA-N
XLogP4.60
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66906051
HDAC inhibitor, Compound 1
CID 6918878
CID 155801617
CID 155801617
5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
CID 155801618
5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
CID 155801621
N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
CID 155801622
5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
CID 155801623
SARS-CoV-2 PLpro Inhibitor, 65
CID 156907310
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CID 156907317
SARS-CoV-2 PLpro Inhibitor, 75
CID 156907319
SARS-CoV-2 PLpro Inhibitor, 76
CID 156907320
SARS-CoV-2 PLpro Inhibitor, 80
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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide (CID 156907311) is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccsc2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide?
The InChIKey is JBWNMEWBKFCZKB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-15-6-7-20(26-21-12-24-13-21)11-22(15)23(27)25-16(2)17-4-3-5-18(10-17)19-8-9-28-14-19/h3-11,14,16,21,24,26H,12-13H2,1-2H3,(H,25,27)/t16-/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide?
5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide has a molecular weight of 391.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-(3-thiophen-3-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 156907311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).