N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide

C28H35N3O3S — CID 1382486

IUPACN-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@@H](c2ccc(OC)c(OC)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C28H35N3O3S/c1-5-22-19-23(28(35-22)29-27(32)20-10-8-7-9-11-20)26(31-16-14-30(6-2)15-17-31)21-12-13-24(33-3)25(18-21)34-4/h7-13,18-19,26H,5-6,14-17H2,1-4H3,(H,29,32)/t26-/m1/s1
InChIKeyBXBLFGSYVLGEIM-AREMUKBSSA-N
MW493.67 g/mol
LogP5.31
Rot. Bonds9

About N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide

N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide (PubChem CID 1382486) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
PubChem CID1382486
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC NameN-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@@H](c2ccc(OC)c(OC)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C28H35N3O3S/c1-5-22-19-23(28(35-22)29-27(32)20-10-8-7-9-11-20)26(31-16-14-30(6-2)15-17-31)21-12-13-24(33-3)25(18-21)34-4/h7-13,18-19,26H,5-6,14-17H2,1-4H3,(H,29,32)/t26-/m1/s1
InChIKeyBXBLFGSYVLGEIM-AREMUKBSSA-N
XLogP5.31
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide
CID 28746863
N-[3-[(S)-(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 1416884
N-[5-ethyl-3-[(4-methoxyphenyl)-morpholin-4-ylmethyl]thiophen-2-yl]benzamide
CID 3542310
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide
CID 2142270
N-[5-ethyl-3-[(S)-(4-ethylpiperazin-1-yl)-(4-methoxyphenyl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93479490
N-[3-[(R)-(4-ethoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 42504511
N-[5-ethyl-3-[(S)-morpholin-4-yl-(4-propan-2-ylphenyl)methyl]thiophen-2-yl]benzamide
CID 1416890
ethyl 4-[(R)-(2-benzamido-5-ethylthiophen-3-yl)-(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 1416904
N-[5-ethyl-3-[(R)-morpholin-4-yl(pyridin-4-yl)methyl]thiophen-2-yl]benzamide
CID 35140651
N-[3-[(2,3-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 46740345
N-[3-[(S)-(2,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93479516
N-[5-ethyl-3-[(R)-(4-ethylpiperazin-1-yl)-(4-fluorophenyl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93479499

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide (CID 1382486) is N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide is CCc1cc([C@@H](c2ccc(OC)c(OC)c2)N2CCN(CC)CC2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide?
The InChIKey is BXBLFGSYVLGEIM-AREMUKBSSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-5-22-19-23(28(35-22)29-27(32)20-10-8-7-9-11-20)26(31-16-14-30(6-2)15-17-31)21-12-13-24(33-3)25(18-21)34-4/h7-13,18-19,26H,5-6,14-17H2,1-4H3,(H,29,32)/t26-/m1/s1.
What are the key properties of N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide?
N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide has a molecular weight of 493.67 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide is sourced from PubChem (CID 1382486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).