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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Related Compounds

1-Pyrrolidineacetamide, N-[(2-fluorophenyl)methyl]-|A-methyl-2,5-dioxo-, (|AR)-
CID 155213179
Propanamide, 3,3'-thiobis[N-(phenylmethyl)-
CID 562133
Ac(1)-Phe-Ile-Gln-Asn-Met(1)-N(Bn(4-F))Gly-Leu-Gly-NH2
CID 118720285
3-[(2-fluorobenzyl)thio]-N-(1-phenylethyl)propanamide
CID 5053724
4-[(2R)-3-(benzylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl]sulfanyl-N-hydroxybutanamide
CID 10252765
(4R)-N-Octadecyl-2-phenyl-4-thiazolidinecarboxamide
CID 11156218
(4R)-2-phenyl-N-tetradecyl-1,3-thiazolidine-4-carboxamide
CID 11316635
tert-butyl ((S)-1-(4-(((S)-1-((4-fluorobenzyl)amino)-1-oxopropan-2-yl)carbamoyl)piperidin-1-yl)-4-(methylthio)-1-oxobutan-2-yl)carbamate
CID 16399885
(R)-4-[(R)-1-(2-Benzylamino-ethylcarbamoyl)-2-cyclohexylmethylsulfanyl-ethylcarbamoyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 21352149
H-bAla(3R-Bn(2,4,5-triF))-DL-2Thz-NHBn.HCl
CID 25056092
Atcaa-1
CID 44433149
1-cyclohexyl-N-(4-fluorobenzyl)-5-oxoprolinamide
CID 3238333

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).