N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

C24H33N3O3S — CID 66679472

IUPACN-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1N1CCN(CCO)CC1)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C24H33N3O3S/c1-25(24(30)7-4-18-31-22-10-8-21(29)9-11-22)19-20-5-2-3-6-23(20)27-14-12-26(13-15-27)16-17-28/h2-3,5-6,8-11,28-29H,4,7,12-19H2,1H3
InChIKeyHONLTYGOYSXIFY-UHFFFAOYSA-N
MW443.61 g/mol
LogP3.04
Rot. Bonds10

About N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide

N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (PubChem CID 66679472) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
PubChem CID66679472
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC NameN-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1ccccc1N1CCN(CCO)CC1)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C24H33N3O3S/c1-25(24(30)7-4-18-31-22-10-8-21(29)9-11-22)19-20-5-2-3-6-23(20)27-14-12-26(13-15-27)16-17-28/h2-3,5-6,8-11,28-29H,4,7,12-19H2,1H3
InChIKeyHONLTYGOYSXIFY-UHFFFAOYSA-N
XLogP3.04
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide (CID 66679472) is N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is CN(Cc1ccccc1N1CCN(CCO)CC1)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
The InChIKey is HONLTYGOYSXIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-25(24(30)7-4-18-31-22-10-8-21(29)9-11-22)19-20-5-2-3-6-23(20)27-14-12-26(13-15-27)16-17-28/h2-3,5-6,8-11,28-29H,4,7,12-19H2,1H3.
What are the key properties of N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide?
N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide has a molecular weight of 443.61 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]-4-(4-hydroxyphenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 66679472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).