N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide

C28H35N3O3S — CID 4104913

IUPACN-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C28H35N3O3S/c1-4-34-24-12-10-22(11-13-24)26(31-16-14-30(15-17-31)18-19-32)25-20(2)21(3)35-28(25)29-27(33)23-8-6-5-7-9-23/h5-13,26,32H,4,14-19H2,1-3H3,(H,29,33)
InChIKeySXWKTUITQAVEGZ-UHFFFAOYSA-N
MW493.67 g/mol
LogP4.72
Rot. Bonds9

About N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 4104913) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID4104913
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC NameN-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C28H35N3O3S/c1-4-34-24-12-10-22(11-13-24)26(31-16-14-30(15-17-31)18-19-32)25-20(2)21(3)35-28(25)29-27(33)23-8-6-5-7-9-23/h5-13,26,32H,4,14-19H2,1-3H3,(H,29,33)
InChIKeySXWKTUITQAVEGZ-UHFFFAOYSA-N
XLogP4.72
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 4104913) is N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide is CCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1.
What is the InChIKey of N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is SXWKTUITQAVEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-4-34-24-12-10-22(11-13-24)26(31-16-14-30(15-17-31)18-19-32)25-20(2)21(3)35-28(25)29-27(33)23-8-6-5-7-9-23/h5-13,26,32H,4,14-19H2,1-3H3,(H,29,33).
What are the key properties of N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 493.67 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 4104913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).