5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide

C22H25N3OS — CID 156907301

IUPAC5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide
SMILESCc1ccc(N(C)C2CNC2)cc1C(=O)N[C@H](C)c1csc2ccccc12
InChIInChI=1S/C22H25N3OS/c1-14-8-9-16(25(3)17-11-23-12-17)10-19(14)22(26)24-15(2)20-13-27-21-7-5-4-6-18(20)21/h4-10,13,15,17,23H,11-12H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyKYELTSMJBPAODM-OAHLLOKOSA-N
MW379.53 g/mol
LogP4.11
Rot. Bonds5

About 5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide

5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide (PubChem CID 156907301) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide
PubChem CID156907301
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide
SMILESCc1ccc(N(C)C2CNC2)cc1C(=O)N[C@H](C)c1csc2ccccc12
InChIInChI=1S/C22H25N3OS/c1-14-8-9-16(25(3)17-11-23-12-17)10-19(14)22(26)24-15(2)20-13-27-21-7-5-4-6-18(20)21/h4-10,13,15,17,23H,11-12H2,1-3H3,(H,24,26)/t15-/m1/s1
InChIKeyKYELTSMJBPAODM-OAHLLOKOSA-N
XLogP4.11
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Verosudil
CID 66906051
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
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, 87
CID 156907329
SARS-CoV-2 PLpro Inhibitor, 90
CID 156907331
N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
4-[5-[(3-Aminophenyl)methylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 138857434

Frequently Asked Questions

What is the IUPAC name of 5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide?
The IUPAC name of 5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide (CID 156907301) is 5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide?
The canonical SMILES for 5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide is Cc1ccc(N(C)C2CNC2)cc1C(=O)N[C@H](C)c1csc2ccccc12.
What is the InChIKey of 5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide?
The InChIKey is KYELTSMJBPAODM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-14-8-9-16(25(3)17-11-23-12-17)10-19(14)22(26)24-15(2)20-13-27-21-7-5-4-6-18(20)21/h4-10,13,15,17,23H,11-12H2,1-3H3,(H,24,26)/t15-/m1/s1.
What are the key properties of 5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide?
5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide has a molecular weight of 379.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[azetidin-3-yl(methyl)amino]-N-[(1R)-1-(1-benzothiophen-3-yl)ethyl]-2-methylbenzamide is sourced from PubChem (CID 156907301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).