2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide

C18H26ClN3OS — CID 118764755

IUPAC2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)NCCCn1cc(Cl)cn1
InChIInChI=1S/C18H26ClN3OS/c19-16-10-21-22(11-16)3-1-2-20-17(23)12-24-18-7-13-4-14(8-18)6-15(5-13)9-18/h10-11,13-15H,1-9,12H2,(H,20,23)
InChIKeyZHPPKJYJYSDJJJ-UHFFFAOYSA-N
MW367.95 g/mol
LogP3.74
Rot. Bonds7

About 2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide

2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide (PubChem CID 118764755) has the molecular formula C18H26ClN3OS and a molecular weight of 367.95 g/mol. Its IUPAC name is 2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
PubChem CID118764755
Molecular FormulaC18H26ClN3OS
Molecular Weight367.95 g/mol
Exact Mass367.15
IUPAC Name2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
SMILESO=C(CSC12CC3CC(CC(C3)C1)C2)NCCCn1cc(Cl)cn1
InChIInChI=1S/C18H26ClN3OS/c19-16-10-21-22(11-16)3-1-2-20-17(23)12-24-18-7-13-4-14(8-18)6-15(5-13)9-18/h10-11,13-15H,1-9,12H2,(H,20,23)
InChIKeyZHPPKJYJYSDJJJ-UHFFFAOYSA-N
XLogP3.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.95
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide (CID 118764755) is 2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide is O=C(CSC12CC3CC(CC(C3)C1)C2)NCCCn1cc(Cl)cn1.
What is the InChIKey of 2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The InChIKey is ZHPPKJYJYSDJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3OS/c19-16-10-21-22(11-16)3-1-2-20-17(23)12-24-18-7-13-4-14(8-18)6-15(5-13)9-18/h10-11,13-15H,1-9,12H2,(H,20,23).
What are the key properties of 2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide has a molecular weight of 367.95 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylsulfanyl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 118764755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).