2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C22H27N3O3S — CID 43001971

IUPAC2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-16-7-9-18(10-8-16)23-21(27)15-29-17(2)22(28)25-13-11-24(12-14-25)19-5-3-4-6-20(19)26/h3-10,17,26H,11-15H2,1-2H3,(H,23,27)
InChIKeyHHHYNYDKWDQNAA-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.11
Rot. Bonds6

About 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 43001971) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID43001971
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-16-7-9-18(10-8-16)23-21(27)15-29-17(2)22(28)25-13-11-24(12-14-25)19-5-3-4-6-20(19)26/h3-10,17,26H,11-15H2,1-2H3,(H,23,27)
InChIKeyHHHYNYDKWDQNAA-UHFFFAOYSA-N
XLogP3.11
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[(2S)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 8641825
N-(4-methylphenyl)-2-[(2R)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 8641831
N-(4-methylphenyl)-2-[1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 43054521
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 17494408
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
2-chloro-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54592434
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 112791474
N-butan-2-yl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 43005633
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide
CID 55372552
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 55597478
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 43001971) is 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSC(C)C(=O)N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is HHHYNYDKWDQNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-16-7-9-18(10-8-16)23-21(27)15-29-17(2)22(28)25-13-11-24(12-14-25)19-5-3-4-6-20(19)26/h3-10,17,26H,11-15H2,1-2H3,(H,23,27).
What are the key properties of 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 413.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 43001971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).