[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite

C24H31F2N3OS — CID 145278472

IUPAC[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(SF)c2)CC1
InChIInChI=1S/C24H31F2N3OS/c1-3-7-18(2)28-14-12-21(13-15-28)29(17-19-8-5-4-6-9-19)24(30)27-20-10-11-22(25)23(16-20)31-26/h4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,27,30)
InChIKeyYSOAVYUKVHHZFH-UHFFFAOYSA-N
MW447.60 g/mol
LogP6.49
Rot. Bonds8

About [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite

[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite (PubChem CID 145278472) has the molecular formula C24H31F2N3OS and a molecular weight of 447.60 g/mol. Its IUPAC name is [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite.

Molecular Properties

Compound Name[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
PubChem CID145278472
Molecular FormulaC24H31F2N3OS
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Name[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(SF)c2)CC1
InChIInChI=1S/C24H31F2N3OS/c1-3-7-18(2)28-14-12-21(13-15-28)29(17-19-8-5-4-6-9-19)24(30)27-20-10-11-22(25)23(16-20)31-26/h4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,27,30)
InChIKeyYSOAVYUKVHHZFH-UHFFFAOYSA-N
XLogP6.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite?
The IUPAC name of [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite (CID 145278472) is [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite.
What is the SMILES notation for [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite?
The canonical SMILES for [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(SF)c2)CC1.
What is the InChIKey of [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite?
The InChIKey is YSOAVYUKVHHZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3OS/c1-3-7-18(2)28-14-12-21(13-15-28)29(17-19-8-5-4-6-9-19)24(30)27-20-10-11-22(25)23(16-20)31-26/h4-6,8-11,16,18,21H,3,7,12-15,17H2,1-2H3,(H,27,30).
What are the key properties of [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite?
[5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite has a molecular weight of 447.60 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[benzyl-(1-pentan-2-ylpiperidin-4-yl)carbamoyl]amino]-2-fluorophenyl] thiohypofluorite is sourced from PubChem (CID 145278472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).