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

C17H24ClN3O3S — CID 8725790

IUPACN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
SMILESCc1ccccc1N1CCN(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1
InChIInChI=1S/C17H24ClN3O3S/c1-13-4-2-3-5-16(13)21-8-6-20(7-9-21)10-17(22)19-15-12-25(23,24)11-14(15)18/h2-5,14-15H,6-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyHEVNDICXNXDVSE-CABCVRRESA-N
MW385.92 g/mol
LogP0.64
Rot. Bonds4

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

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide (PubChem CID 8725790) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
PubChem CID8725790
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
SMILESCc1ccccc1N1CCN(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1
InChIInChI=1S/C17H24ClN3O3S/c1-13-4-2-3-5-16(13)21-8-6-20(7-9-21)10-17(22)19-15-12-25(23,24)11-14(15)18/h2-5,14-15H,6-12H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyHEVNDICXNXDVSE-CABCVRRESA-N
XLogP0.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546679
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530020
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 8591601
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 8587401
N-cycloheptyl-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 6469730
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687326
2-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 32720430
(2R)-4-[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 11926238
methyl 2-[4-(2-methylphenyl)piperazin-1-yl]acetate
CID 22200648
2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3088677
2-[4-(2-methylphenyl)piperazin-1-yl]-N-pyridin-2-ylacetamide
CID 23290943
4-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 8726217

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide (CID 8725790) is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide is Cc1ccccc1N1CCN(CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1.
What is the InChIKey of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
The InChIKey is HEVNDICXNXDVSE-CABCVRRESA-N. The full InChI is InChI=1S/C17H24ClN3O3S/c1-13-4-2-3-5-16(13)21-8-6-20(7-9-21)10-17(22)19-15-12-25(23,24)11-14(15)18/h2-5,14-15H,6-12H2,1H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide?
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide has a molecular weight of 385.92 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 8725790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).