(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

C18H18FN3O2S — CID 94131947

IUPAC(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1
InChIInChI=1S/C18H18FN3O2S/c19-15-6-3-13(4-7-15)5-8-16(23)22-10-1-2-14(12-22)17(24)21-18-20-9-11-25-18/h3-9,11,14H,1-2,10,12H2,(H,20,21,24)/b8-5+/t14-/m0/s1
InChIKeyRBQUVGATJFILQR-GPAKFWEMSA-N
MW359.43 g/mol
LogP3.17
Rot. Bonds4

About (3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (PubChem CID 94131947) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is (3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
PubChem CID94131947
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1
InChIInChI=1S/C18H18FN3O2S/c19-15-6-3-13(4-7-15)5-8-16(23)22-10-1-2-14(12-22)17(24)21-18-20-9-11-25-18/h3-9,11,14H,1-2,10,12H2,(H,20,21,24)/b8-5+/t14-/m0/s1
InChIKeyRBQUVGATJFILQR-GPAKFWEMSA-N
XLogP3.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94131967
(3S)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94638871
(3R)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94816093
1-[(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55813504
1-[3-(4-fluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 74313258
1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55810868
(Z)-3-(4-fluorophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 129407336
1-[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55811027
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
(3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94800017
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (CID 94131947) is (3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is O=C(Nc1nccs1)[C@H]1CCCN(C(=O)/C=C/c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is RBQUVGATJFILQR-GPAKFWEMSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c19-15-6-3-13(4-7-15)5-8-16(23)22-10-1-2-14(12-22)17(24)21-18-20-9-11-25-18/h3-9,11,14H,1-2,10,12H2,(H,20,21,24)/b8-5+/t14-/m0/s1.
What are the key properties of (3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 94131947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).