1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide

C29H34N4O2S — CID 144711513

IUPAC1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide
SMILESCC(=O)N1CCN(Sc2ccc(-c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC1.NC=O
InChIInChI=1S/C28H31N3OS.CH3NO/c1-22(32)30-16-18-31(19-17-30)33-28-12-10-26(11-13-28)25-8-6-23(7-9-25)20-29-15-14-24-4-2-3-5-27(24)21-29;2-1-3/h2-13H,14-21H2,1H3;1H,(H2,2,3)
InChIKeyFEAAPWDINUHUQC-UHFFFAOYSA-N
MW502.68 g/mol
LogP4.18
Rot. Bonds5

About 1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide

1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide (PubChem CID 144711513) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is 1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide.

Molecular Properties

Compound Name1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide
PubChem CID144711513
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC Name1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide
SMILESCC(=O)N1CCN(Sc2ccc(-c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC1.NC=O
InChIInChI=1S/C28H31N3OS.CH3NO/c1-22(32)30-16-18-31(19-17-30)33-28-12-10-26(11-13-28)25-8-6-23(7-9-25)20-29-15-14-24-4-2-3-5-27(24)21-29;2-1-3/h2-13H,14-21H2,1H3;1H,(H2,2,3)
InChIKeyFEAAPWDINUHUQC-UHFFFAOYSA-N
XLogP4.18
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide?
The IUPAC name of 1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide (CID 144711513) is 1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide.
What is the SMILES notation for 1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide?
The canonical SMILES for 1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide is CC(=O)N1CCN(Sc2ccc(-c3ccc(CN4CCc5ccccc5C4)cc3)cc2)CC1.NC=O.
What is the InChIKey of 1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide?
The InChIKey is FEAAPWDINUHUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS.CH3NO/c1-22(32)30-16-18-31(19-17-30)33-28-12-10-26(11-13-28)25-8-6-23(7-9-25)20-29-15-14-24-4-2-3-5-27(24)21-29;2-1-3/h2-13H,14-21H2,1H3;1H,(H2,2,3).
What are the key properties of 1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide?
1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide has a molecular weight of 502.68 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide is sourced from PubChem (CID 144711513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).