4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide

C23H31N3O2S — CID 46234810

IUPAC4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
SMILESCN1CCN(c2ccccc2CN(C)C(=O)CCCSc2ccc(O)cc2)CC1
InChIInChI=1S/C23H31N3O2S/c1-24-13-15-26(16-14-24)22-7-4-3-6-19(22)18-25(2)23(28)8-5-17-29-21-11-9-20(27)10-12-21/h3-4,6-7,9-12,27H,5,8,13-18H2,1-2H3
InChIKeyKFSFWGPHUANRFB-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.67
Rot. Bonds8

About 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide

4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide (PubChem CID 46234810) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
PubChem CID46234810
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide
SMILESCN1CCN(c2ccccc2CN(C)C(=O)CCCSc2ccc(O)cc2)CC1
InChIInChI=1S/C23H31N3O2S/c1-24-13-15-26(16-14-24)22-7-4-3-6-19(22)18-25(2)23(28)8-5-17-29-21-11-9-20(27)10-12-21/h3-4,6-7,9-12,27H,5,8,13-18H2,1-2H3
InChIKeyKFSFWGPHUANRFB-UHFFFAOYSA-N
XLogP3.67
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide (CID 46234810) is 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide is CN1CCN(c2ccccc2CN(C)C(=O)CCCSc2ccc(O)cc2)CC1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
The InChIKey is KFSFWGPHUANRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-24-13-15-26(16-14-24)22-7-4-3-6-19(22)18-25(2)23(28)8-5-17-29-21-11-9-20(27)10-12-21/h3-4,6-7,9-12,27H,5,8,13-18H2,1-2H3.
What are the key properties of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide?
4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide has a molecular weight of 413.59 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 46234810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).