N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide

C16H25NO3S2 — CID 110417133

IUPACN-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide
SMILESO=C(CCCCc1cccs1)NCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S2/c18-16(8-2-1-6-15-7-4-11-21-15)17-10-3-5-14-9-12-22(19,20)13-14/h4,7,11,14H,1-3,5-6,8-10,12-13H2,(H,17,18)
InChIKeyYYRNFJBDBBRLEM-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.79
Rot. Bonds9

About N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide

N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide (PubChem CID 110417133) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide
PubChem CID110417133
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC NameN-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide
SMILESO=C(CCCCc1cccs1)NCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S2/c18-16(8-2-1-6-15-7-4-11-21-15)17-10-3-5-14-9-12-22(19,20)13-14/h4,7,11,14H,1-3,5-6,8-10,12-13H2,(H,17,18)
InChIKeyYYRNFJBDBBRLEM-UHFFFAOYSA-N
XLogP2.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.79
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

4-(4-chlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]butanamide
CID 110417130
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-methyl-3-thiophen-2-ylprop-2-enamide
CID 110617380
N-[2-(methylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119500853
3-(3,4-dichlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]propanamide
CID 110617365
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110617358
N-[2-(ethylamino)ethyl]-6-thiophen-2-ylhexanamide
CID 119505635
5-oxo-N-(3-thiophen-2-ylpropyl)hexanamide
CID 144920925
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(3-fluorophenyl)acetamide
CID 110664939
N-[4-(5-chlorothiophen-2-yl)butyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 119052875
N-hexyl-4-thiophen-2-ylbutanamide
CID 134055852
5-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 62031946

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide?
The IUPAC name of N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide (CID 110417133) is N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide.
What is the SMILES notation for N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide?
The canonical SMILES for N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide is O=C(CCCCc1cccs1)NCCCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide?
The InChIKey is YYRNFJBDBBRLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S2/c18-16(8-2-1-6-15-7-4-11-21-15)17-10-3-5-14-9-12-22(19,20)13-14/h4,7,11,14H,1-3,5-6,8-10,12-13H2,(H,17,18).
What are the key properties of N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide?
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide has a molecular weight of 343.51 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-thiophen-2-ylpentanamide is sourced from PubChem (CID 110417133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).