N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

C20H29ClN4O2S — CID 45281605

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)N2CCCC2)CC1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN4O2S/c21-17-3-5-18(6-4-17)28-14-7-22-19(26)15-23-10-12-24(13-11-23)16-20(27)25-8-1-2-9-25/h3-6H,1-2,7-16H2,(H,22,26)
InChIKeyUBGZYNMSKKXZTE-UHFFFAOYSA-N
MW425.00 g/mol
LogP1.79
Rot. Bonds8

About N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (PubChem CID 45281605) has the molecular formula C20H29ClN4O2S and a molecular weight of 425.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
PubChem CID45281605
Molecular FormulaC20H29ClN4O2S
Molecular Weight425.00 g/mol
Exact Mass424.17
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)N2CCCC2)CC1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H29ClN4O2S/c21-17-3-5-18(6-4-17)28-14-7-22-19(26)15-23-10-12-24(13-11-23)16-20(27)25-8-1-2-9-25/h3-6H,1-2,7-16H2,(H,22,26)
InChIKeyUBGZYNMSKKXZTE-UHFFFAOYSA-N
XLogP1.79
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.00
LogP ≤ 51.79
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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Related Compounds

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 43025777
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
2-[4-[2-(4-chlorophenyl)sulfanylacetyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 31427469
ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate
CID 8544935
2-[4-[3-(2-chlorophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide
CID 134014539
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157692
N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30636341
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55432469
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248
2-[4-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]piperazin-1-yl]-N-propylacetamide
CID 8636945
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 17408562
N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18116656

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide (CID 45281605) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is O=C(CN1CCN(CC(=O)N2CCCC2)CC1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
The InChIKey is UBGZYNMSKKXZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O2S/c21-17-3-5-18(6-4-17)28-14-7-22-19(26)15-23-10-12-24(13-11-23)16-20(27)25-8-1-2-9-25/h3-6H,1-2,7-16H2,(H,22,26).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide has a molecular weight of 425.00 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 45281605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).