N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C23H31FN4O3S2 — CID 3238380

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C23H31FN4O3S2/c24-20-5-1-2-6-21(20)27-16-14-26(15-17-27)11-4-10-25-23(29)19-8-12-28(13-9-19)33(30,31)22-7-3-18-32-22/h1-3,5-7,18-19H,4,8-17H2,(H,25,29)
InChIKeyMTQKPMMAHWAHJB-UHFFFAOYSA-N
MW494.66 g/mol
LogP2.62
Rot. Bonds8

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 3238380) has the molecular formula C23H31FN4O3S2 and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID3238380
Molecular FormulaC23H31FN4O3S2
Molecular Weight494.66 g/mol
Exact Mass494.18
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C23H31FN4O3S2/c24-20-5-1-2-6-21(20)27-16-14-26(15-17-27)11-4-10-25-23(29)19-8-12-28(13-9-19)33(30,31)22-7-3-18-32-22/h1-3,5-7,18-19H,4,8-17H2,(H,25,29)
InChIKeyMTQKPMMAHWAHJB-UHFFFAOYSA-N
XLogP2.62
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 3238380) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is O=C(NCCCN1CCN(c2ccccc2F)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is MTQKPMMAHWAHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O3S2/c24-20-5-1-2-6-21(20)27-16-14-26(15-17-27)11-4-10-25-23(29)19-8-12-28(13-9-19)33(30,31)22-7-3-18-32-22/h1-3,5-7,18-19H,4,8-17H2,(H,25,29).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 494.66 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3238380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).