benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate

C35H38N2O4S — CID 171086358

IUPACbenzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate
SMILESCOc1cc(-c2csc(C(=O)OCc3ccccc3)c2)cc([C@@H](C)NC(=O)c2cc(C3CCN(C)CC3)ccc2C)c1
InChIInChI=1S/C35H38N2O4S/c1-23-10-11-27(26-12-14-37(3)15-13-26)19-32(23)34(38)36-24(2)28-16-29(18-31(17-28)40-4)30-20-33(42-22-30)35(39)41-21-25-8-6-5-7-9-25/h5-11,16-20,22,24,26H,12-15,21H2,1-4H3,(H,36,38)/t24-/m1/s1
InChIKeyIGINNGVYHANWEN-XMMPIXPASA-N
MW582.77 g/mol
LogP7.39
Rot. Bonds9

About benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate

benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate (PubChem CID 171086358) has the molecular formula C35H38N2O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate
PubChem CID171086358
Molecular FormulaC35H38N2O4S
Molecular Weight582.77 g/mol
Exact Mass582.26
IUPAC Namebenzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate
SMILESCOc1cc(-c2csc(C(=O)OCc3ccccc3)c2)cc([C@@H](C)NC(=O)c2cc(C3CCN(C)CC3)ccc2C)c1
InChIInChI=1S/C35H38N2O4S/c1-23-10-11-27(26-12-14-37(3)15-13-26)19-32(23)34(38)36-24(2)28-16-29(18-31(17-28)40-4)30-20-33(42-22-30)35(39)41-21-25-8-6-5-7-9-25/h5-11,16-20,22,24,26H,12-15,21H2,1-4H3,(H,36,38)/t24-/m1/s1
InChIKeyIGINNGVYHANWEN-XMMPIXPASA-N
XLogP7.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 171085962
N-[(1R)-1-(3-methoxy-5-phenylphenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116202
5-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 171086306
4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
CID 165115795
benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate
CID 171086510
4-[3-[1-[[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-methylbenzoyl]amino]ethyl]-5-methoxyphenyl]-N,N,1-trimethylpyrrole-2-carboxamide;ethane
CID 171086229
N-[(1R)-1-[3-(1,5-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165115936
5-[4-(cyclopropylmethyl)piperazin-1-yl]-N-[(1R)-1-[3-(1,3-dimethylpyrazol-4-yl)-5-methoxyphenyl]ethyl]-2-methylbenzamide
CID 165115968
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-(4-phenylthiophen-2-yl)ethyl]benzamide
CID 165116027
5-[(1R,5S)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methylbenzamide
CID 174283369
N-[(1R)-1-[3-[5-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-1-methylpyrrol-3-yl]-5-methoxyphenyl]ethyl]-5-[(1R,5S)-8-(iodomethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methylbenzamide
CID 174283599
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]ethyl]benzamide
CID 165115941

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate?
The IUPAC name of benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate (CID 171086358) is benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate.
What is the SMILES notation for benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate?
The canonical SMILES for benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate is COc1cc(-c2csc(C(=O)OCc3ccccc3)c2)cc([C@@H](C)NC(=O)c2cc(C3CCN(C)CC3)ccc2C)c1.
What is the InChIKey of benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate?
The InChIKey is IGINNGVYHANWEN-XMMPIXPASA-N. The full InChI is InChI=1S/C35H38N2O4S/c1-23-10-11-27(26-12-14-37(3)15-13-26)19-32(23)34(38)36-24(2)28-16-29(18-31(17-28)40-4)30-20-33(42-22-30)35(39)41-21-25-8-6-5-7-9-25/h5-11,16-20,22,24,26H,12-15,21H2,1-4H3,(H,36,38)/t24-/m1/s1.
What are the key properties of benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate?
benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate has a molecular weight of 582.77 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-methoxy-5-[(1R)-1-[[2-methyl-5-(1-methylpiperidin-4-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 171086358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).