N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide

C17H24ClN3O4S — CID 8587401

IUPACN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(N2CCN(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)CC2)cc1
InChIInChI=1S/C17H24ClN3O4S/c1-25-14-4-2-13(3-5-14)21-8-6-20(7-9-21)10-17(22)19-16-12-26(23,24)11-15(16)18/h2-5,15-16H,6-12H2,1H3,(H,19,22)/t15-,16+/m0/s1
InChIKeyLYSSADLBNLNSIO-JKSUJKDBSA-N
MW401.92 g/mol
LogP0.34
Rot. Bonds5

About N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide

N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide (PubChem CID 8587401) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
PubChem CID8587401
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC NameN-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(N2CCN(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)CC2)cc1
InChIInChI=1S/C17H24ClN3O4S/c1-25-14-4-2-13(3-5-14)21-8-6-20(7-9-21)10-17(22)19-16-12-26(23,24)11-15(16)18/h2-5,15-16H,6-12H2,1H3,(H,19,22)/t15-,16+/m0/s1
InChIKeyLYSSADLBNLNSIO-JKSUJKDBSA-N
XLogP0.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 8591601
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587403
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530020
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725790
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 40823711
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546679
2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 94437071
2-[4-(4-methoxyphenyl)piperazin-1-yl]acetohydrazide
CID 2755809
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 8587824

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide (CID 8587401) is N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide is COc1ccc(N2CCN(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3Cl)CC2)cc1.
What is the InChIKey of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
The InChIKey is LYSSADLBNLNSIO-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-25-14-4-2-13(3-5-14)21-8-6-20(7-9-21)10-17(22)19-16-12-26(23,24)11-15(16)18/h2-5,15-16H,6-12H2,1H3,(H,19,22)/t15-,16+/m0/s1.
What are the key properties of N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide has a molecular weight of 401.92 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 8587401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).