S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate

C21H23FN2O2S — CID 90975921

IUPACS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate
SMILES[C-]#[N+]CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O
InChIInChI=1S/C21H23FN2O2S/c1-14(25)27-19-10-12-24(13-16(19)9-11-23-2)20(21(26)15-7-8-15)17-5-3-4-6-18(17)22/h3-6,9,15,19-20H,7-8,10-13H2,1H3
InChIKeyDGILDGLMJXFWGT-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.05
Rot. Bonds6

About S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate

S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate (PubChem CID 90975921) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate
PubChem CID90975921
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC NameS-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate
SMILES[C-]#[N+]CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O
InChIInChI=1S/C21H23FN2O2S/c1-14(25)27-19-10-12-24(13-16(19)9-11-23-2)20(21(26)15-7-8-15)17-5-3-4-6-18(17)22/h3-6,9,15,19-20H,7-8,10-13H2,1H3
InChIKeyDGILDGLMJXFWGT-UHFFFAOYSA-N
XLogP4.05
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(4S)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 91187394
S-[(3E,4R)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-hydroxyethylidene)piperidin-4-yl] ethanethioate
CID 87662099
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-piperidin-1-ylethylidene)piperidin-4-yl] ethanethioate
CID 87662652
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate
CID 87662534
S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(thiophen-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87567033
ethyl 2-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl-methylamino]acetate;dihydrochloride
CID 173130496
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(pyridin-2-ylmethylidene)piperidin-4-yl] ethanethioate
CID 23138740
S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(furan-3-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87566965
2-[4-[2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid
CID 74375620
2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]acetic acid
CID 87661904
2-[4-[(2Z)-2-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid;dihydrochloride
CID 87661952
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(1H-pyrazol-4-ylmethylidene)piperidin-4-yl] ethanethioate
CID 91391037

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate (CID 90975921) is S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate is [C-]#[N+]CC=C1CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.
What is the InChIKey of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is DGILDGLMJXFWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-14(25)27-19-10-12-24(13-16(19)9-11-23-2)20(21(26)15-7-8-15)17-5-3-4-6-18(17)22/h3-6,9,15,19-20H,7-8,10-13H2,1H3.
What are the key properties of S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate?
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 386.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-isocyanoethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 90975921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).