N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide

C18H28ClN3OS — CID 74241500

IUPACN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
SMILESCN1CCN(C)C(CC(=O)NCCCSCc2ccccc2Cl)C1
InChIInChI=1S/C18H28ClN3OS/c1-21-9-10-22(2)16(13-21)12-18(23)20-8-5-11-24-14-15-6-3-4-7-17(15)19/h3-4,6-7,16H,5,8-14H2,1-2H3,(H,20,23)
InChIKeyXZBSVYLIWLOWDF-UHFFFAOYSA-N
MW369.96 g/mol
LogP2.72
Rot. Bonds8

About N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide

N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide (PubChem CID 74241500) has the molecular formula C18H28ClN3OS and a molecular weight of 369.96 g/mol. Its IUPAC name is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
PubChem CID74241500
Molecular FormulaC18H28ClN3OS
Molecular Weight369.96 g/mol
Exact Mass369.16
IUPAC NameN-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide
SMILESCN1CCN(C)C(CC(=O)NCCCSCc2ccccc2Cl)C1
InChIInChI=1S/C18H28ClN3OS/c1-21-9-10-22(2)16(13-21)12-18(23)20-8-5-11-24-14-15-6-3-4-7-17(15)19/h3-4,6-7,16H,5,8-14H2,1-2H3,(H,20,23)
InChIKeyXZBSVYLIWLOWDF-UHFFFAOYSA-N
XLogP2.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.96
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-benzylsulfanylpropyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 50875423
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(dimethylamino)propanamide
CID 119065161
2-(1,4-dimethylpiperazin-2-yl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 74250702
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 74244490
(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide
CID 99946891
3-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]piperidine-1,3-dicarboxamide
CID 70769016
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 99969880
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(1-methyltriazol-4-yl)urea
CID 74247222
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-cyclohexylsulfanylethyl)acetamide
CID 126033785
(3S)-1-[(2-chlorophenyl)methyl]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]piperidine-3-carboxamide
CID 93491132
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide?
The IUPAC name of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide (CID 74241500) is N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide.
What is the SMILES notation for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide?
The canonical SMILES for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide is CN1CCN(C)C(CC(=O)NCCCSCc2ccccc2Cl)C1.
What is the InChIKey of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide?
The InChIKey is XZBSVYLIWLOWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3OS/c1-21-9-10-22(2)16(13-21)12-18(23)20-8-5-11-24-14-15-6-3-4-7-17(15)19/h3-4,6-7,16H,5,8-14H2,1-2H3,(H,20,23).
What are the key properties of N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide?
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide has a molecular weight of 369.96 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(1,4-dimethylpiperazin-2-yl)acetamide is sourced from PubChem (CID 74241500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).