N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide

C32H31N5O3S — CID 155925214

IUPACN-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(-c3cn(CCc4ccsc4)nn3)c2)cc1
InChIInChI=1S/C32H31N5O3S/c1-36(27-11-13-28(40-2)14-12-27)32(39)29(19-23-7-4-3-5-8-23)33-31(38)26-10-6-9-25(20-26)30-21-37(35-34-30)17-15-24-16-18-41-22-24/h3-14,16,18,20-22,29H,15,17,19H2,1-2H3,(H,33,38)/t29-/m0/s1
InChIKeyXVQUOFHXBBLFRE-LJAQVGFWSA-N
MW565.70 g/mol
LogP5.26
Rot. Bonds11

About N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide

N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide (PubChem CID 155925214) has the molecular formula C32H31N5O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
PubChem CID155925214
Molecular FormulaC32H31N5O3S
Molecular Weight565.70 g/mol
Exact Mass565.21
IUPAC NameN-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(-c3cn(CCc4ccsc4)nn3)c2)cc1
InChIInChI=1S/C32H31N5O3S/c1-36(27-11-13-28(40-2)14-12-27)32(39)29(19-23-7-4-3-5-8-23)33-31(38)26-10-6-9-25(20-26)30-21-37(35-34-30)17-15-24-16-18-41-22-24/h3-14,16,18,20-22,29H,15,17,19H2,1-2H3,(H,33,38)/t29-/m0/s1
InChIKeyXVQUOFHXBBLFRE-LJAQVGFWSA-N
XLogP5.26
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-[3-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]triazol-1-yl]butanoate
CID 155925102
2-[[2-[4-(3-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 175217045
N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]-4-methylbenzamide
CID 155924653
1-N,4-N-bis[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzene-1,4-dicarboxamide
CID 122647174
2-[[2-[4-(4-acetamidophenyl)triazol-1-yl]acetyl]amino]-N-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 175218185
3-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
CID 175221168
2-methoxy-N-[4-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
CID 155925686
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
methyl 4-[[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoyl]benzoate
CID 155924344
5-N-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-1,2-oxazole-3,5-dicarboxamide
CID 145176101
2-fluoro-N-[2-[1-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
CID 175219061
methyl 3-[[4-[[3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamoyl]triazol-1-yl]methyl]benzoate
CID 155925733

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide?
The IUPAC name of N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide (CID 155925214) is N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide?
The canonical SMILES for N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(-c3cn(CCc4ccsc4)nn3)c2)cc1.
What is the InChIKey of N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide?
The InChIKey is XVQUOFHXBBLFRE-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31N5O3S/c1-36(27-11-13-28(40-2)14-12-27)32(39)29(19-23-7-4-3-5-8-23)33-31(38)26-10-6-9-25(20-26)30-21-37(35-34-30)17-15-24-16-18-41-22-24/h3-14,16,18,20-22,29H,15,17,19H2,1-2H3,(H,33,38)/t29-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide?
N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide has a molecular weight of 565.70 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide is sourced from PubChem (CID 155925214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).