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

C28H35N3O4S — CID 28746863

IUPACN-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@@H](c2ccc(OC)c(OC)c2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C28H35N3O4S/c1-4-22-19-23(28(36-22)29-27(33)20-8-6-5-7-9-20)26(31-14-12-30(13-15-31)16-17-32)21-10-11-24(34-2)25(18-21)35-3/h5-11,18-19,26,32H,4,12-17H2,1-3H3,(H,29,33)/t26-/m1/s1
InChIKeyRSTSXCNYIMRBBZ-AREMUKBSSA-N
MW509.67 g/mol
LogP4.28
Rot. Bonds10

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

N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide (PubChem CID 28746863) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide
PubChem CID28746863
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC NameN-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide
SMILESCCc1cc([C@@H](c2ccc(OC)c(OC)c2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1
InChIInChI=1S/C28H35N3O4S/c1-4-22-19-23(28(36-22)29-27(33)20-8-6-5-7-9-20)26(31-14-12-30(13-15-31)16-17-32)21-10-11-24(34-2)25(18-21)35-3/h5-11,18-19,26,32H,4,12-17H2,1-3H3,(H,29,33)/t26-/m1/s1
InChIKeyRSTSXCNYIMRBBZ-AREMUKBSSA-N
XLogP4.28
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(R)-(3,4-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methyl]-5-ethylthiophen-2-yl]benzamide
CID 1382486
N-[5-ethyl-3-[(R)-(4-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]benzamide
CID 2142270
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-[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-[(R)-(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416593
N-[5-ethyl-3-[(S)-(4-ethylpiperazin-1-yl)-(4-methoxyphenyl)methyl]thiophen-2-yl]furan-2-carboxamide
CID 93479490
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide (CID 28746863) is N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide is CCc1cc([C@@H](c2ccc(OC)c(OC)c2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1.
What is the InChIKey of N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide?
The InChIKey is RSTSXCNYIMRBBZ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-4-22-19-23(28(36-22)29-27(33)20-8-6-5-7-9-20)26(31-14-12-30(13-15-31)16-17-32)21-10-11-24(34-2)25(18-21)35-3/h5-11,18-19,26,32H,4,12-17H2,1-3H3,(H,29,33)/t26-/m1/s1.
What are the key properties of N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide?
N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide has a molecular weight of 509.67 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(R)-(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-5-ethylthiophen-2-yl]benzamide is sourced from PubChem (CID 28746863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).