5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide

C29H34N4O3S — CID 156907321

IUPAC5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)NC[C@H]3CCCO3)s2)c1
InChIInChI=1S/C29H34N4O3S/c1-18-8-9-22(33-23-15-30-16-23)14-25(18)28(34)32-19(2)20-5-3-6-21(13-20)26-10-11-27(37-26)29(35)31-17-24-7-4-12-36-24/h3,5-6,8-11,13-14,19,23-24,30,33H,4,7,12,15-17H2,1-2H3,(H,31,35)(H,32,34)/t19-,24-/m1/s1
InChIKeyYFWLLGQLHRRXPD-NTKDMRAZSA-N
MW518.68 g/mol
LogP4.51
Rot. Bonds9

About 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide

5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 156907321) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
PubChem CID156907321
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)NC[C@H]3CCCO3)s2)c1
InChIInChI=1S/C29H34N4O3S/c1-18-8-9-22(33-23-15-30-16-23)14-25(18)28(34)32-19(2)20-5-3-6-21(13-20)26-10-11-27(37-26)29(35)31-17-24-7-4-12-36-24/h3,5-6,8-11,13-14,19,23-24,30,33H,4,7,12,15-17H2,1-2H3,(H,31,35)(H,32,34)/t19-,24-/m1/s1
InChIKeyYFWLLGQLHRRXPD-NTKDMRAZSA-N
XLogP4.51
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

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
SARS-CoV-2-IN-95
CID 156907317
SARS-CoV-2 PLpro Inhibitor, 76
CID 156907320
SARS-CoV-2 PLpro Inhibitor, 80
CID 156907323
SARS-CoV-2 PLpro Inhibitor, 81
CID 156907324
SARS-CoV-2 PLpro Inhibitor, 84
CID 156907327
SARS-CoV-2 PLpro Inhibitor, 87
CID 156907329

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide (CID 156907321) is 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)NC[C@H]3CCCO3)s2)c1.
What is the InChIKey of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is YFWLLGQLHRRXPD-NTKDMRAZSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-18-8-9-22(33-23-15-30-16-23)14-25(18)28(34)32-19(2)20-5-3-6-21(13-20)26-10-11-27(37-26)29(35)31-17-24-7-4-12-36-24/h3,5-6,8-11,13-14,19,23-24,30,33H,4,7,12,15-17H2,1-2H3,(H,31,35)(H,32,34)/t19-,24-/m1/s1.
What are the key properties of 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?
5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 4.51, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R)-1-[[5-(azetidin-3-ylamino)-2-methylbenzoyl]amino]ethyl]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 156907321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).