N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide

C20H25FN2O3S — CID 3219503

IUPACN-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)C1CSC(=O)C1)NC1CCCCC1
InChIInChI=1S/C20H25FN2O3S/c21-16-8-6-14(7-9-16)11-23(20(26)15-10-19(25)27-13-15)12-18(24)22-17-4-2-1-3-5-17/h6-9,15,17H,1-5,10-13H2,(H,22,24)
InChIKeyRLGCEFKJQHHLIM-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.88
Rot. Bonds6

About N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide

N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide (PubChem CID 3219503) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide
PubChem CID3219503
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC NameN-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide
SMILESO=C(CN(Cc1ccc(F)cc1)C(=O)C1CSC(=O)C1)NC1CCCCC1
InChIInChI=1S/C20H25FN2O3S/c21-16-8-6-14(7-9-16)11-23(20(26)15-10-19(25)27-13-15)12-18(24)22-17-4-2-1-3-5-17/h6-9,15,17H,1-5,10-13H2,(H,22,24)
InChIKeyRLGCEFKJQHHLIM-UHFFFAOYSA-N
XLogP2.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide (CID 3219503) is N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide is O=C(CN(Cc1ccc(F)cc1)C(=O)C1CSC(=O)C1)NC1CCCCC1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide?
The InChIKey is RLGCEFKJQHHLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c21-16-8-6-14(7-9-16)11-23(20(26)15-10-19(25)27-13-15)12-18(24)22-17-4-2-1-3-5-17/h6-9,15,17H,1-5,10-13H2,(H,22,24).
What are the key properties of N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide?
N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-5-oxothiolane-3-carboxamide is sourced from PubChem (CID 3219503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).