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

C27H33N3O3S — CID 4564099

IUPACN-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C27H33N3O3S/c1-19-20(2)34-27(28-26(32)22-7-5-4-6-8-22)24(19)25(21-9-11-23(33-3)12-10-21)30-15-13-29(14-16-30)17-18-31/h4-12,25,31H,13-18H2,1-3H3,(H,28,32)
InChIKeyAJTMWWHJGXMIEL-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.33
Rot. Bonds8

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

N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 4564099) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID4564099
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1
InChIInChI=1S/C27H33N3O3S/c1-19-20(2)34-27(28-26(32)22-7-5-4-6-8-22)24(19)25(21-9-11-23(33-3)12-10-21)30-15-13-29(14-16-30)17-18-31/h4-12,25,31H,13-18H2,1-3H3,(H,28,32)
InChIKeyAJTMWWHJGXMIEL-UHFFFAOYSA-N
XLogP4.33
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 4564099) is N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is COc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1.
What is the InChIKey of N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is AJTMWWHJGXMIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-19-20(2)34-27(28-26(32)22-7-5-4-6-8-22)24(19)25(21-9-11-23(33-3)12-10-21)30-15-13-29(14-16-30)17-18-31/h4-12,25,31H,13-18H2,1-3H3,(H,28,32).
What are the key properties of N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 479.65 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 4564099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).