4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide

C30H37N3O3S — CID 141090916

IUPAC4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide
SMILESCOc1ccccc1Sc1ccccc1CN(C)C(=O)CCCN1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C30H37N3O3S/c1-31(23-24-11-4-8-15-28(24)37-29-16-9-7-14-27(29)36-3)30(34)17-10-18-32-19-21-33(22-20-32)25-12-5-6-13-26(25)35-2/h4-9,11-16H,10,17-23H2,1-3H3
InChIKeyBVJQYSUQYXJDTO-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.42
Rot. Bonds11

About 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide

4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide (PubChem CID 141090916) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide
PubChem CID141090916
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide
SMILESCOc1ccccc1Sc1ccccc1CN(C)C(=O)CCCN1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C30H37N3O3S/c1-31(23-24-11-4-8-15-28(24)37-29-16-9-7-14-27(29)36-3)30(34)17-10-18-32-19-21-33(22-20-32)25-12-5-6-13-26(25)35-2/h4-9,11-16H,10,17-23H2,1-3H3
InChIKeyBVJQYSUQYXJDTO-UHFFFAOYSA-N
XLogP5.42
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylacetamide
CID 141090907
N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methyl-4-[4-(trifluoromethyl)piperazin-1-yl]butan-1-amine
CID 175245385
N-[(4-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylacetamide
CID 8687143
N-[(2-hydroxyphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162643558
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
CID 174365848
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methyl-N-(2-pyridin-4-ylethyl)propanamide
CID 109026014
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylcyclohexanecarboxamide
CID 139835093
N-[(4-ethoxyphenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylacetamide
CID 8687133
(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
CID 13302197
propan-2-yl 3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 110186525
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11575967

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide?
The IUPAC name of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide (CID 141090916) is 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide?
The canonical SMILES for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide is COc1ccccc1Sc1ccccc1CN(C)C(=O)CCCN1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide?
The InChIKey is BVJQYSUQYXJDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-31(23-24-11-4-8-15-28(24)37-29-16-9-7-14-27(29)36-3)30(34)17-10-18-32-19-21-33(22-20-32)25-12-5-6-13-26(25)35-2/h4-9,11-16H,10,17-23H2,1-3H3.
What are the key properties of 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide?
4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide has a molecular weight of 519.71 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[2-(2-methoxyphenyl)sulfanylphenyl]methyl]-N-methylbutanamide is sourced from PubChem (CID 141090916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).