(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide

C21H23FN4O3S — CID 177213583

IUPAC(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide
SMILESN#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCF)C3)n2)cc1
InChIInChI=1S/C21H23FN4O3S/c22-7-9-29-13-20(27)26-8-1-2-17(12-26)21(28)24-11-19-25-18(14-30-19)16-5-3-15(10-23)4-6-16/h3-6,14,17H,1-2,7-9,11-13H2,(H,24,28)/t17-/m0/s1
InChIKeyWLNWKGMCJYICMR-KRWDZBQOSA-N
MW430.51 g/mol
LogP2.52
Rot. Bonds8

About (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide

(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide (PubChem CID 177213583) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide
PubChem CID177213583
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide
SMILESN#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCF)C3)n2)cc1
InChIInChI=1S/C21H23FN4O3S/c22-7-9-29-13-20(27)26-8-1-2-17(12-26)21(28)24-11-19-25-18(14-30-19)16-5-3-15(10-23)4-6-16/h3-6,14,17H,1-2,7-9,11-13H2,(H,24,28)/t17-/m0/s1
InChIKeyWLNWKGMCJYICMR-KRWDZBQOSA-N
XLogP2.52
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide (CID 177213583) is (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide is N#Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCF)C3)n2)cc1.
What is the InChIKey of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide?
The InChIKey is WLNWKGMCJYICMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c22-7-9-29-13-20(27)26-8-1-2-17(12-26)21(28)24-11-19-25-18(14-30-19)16-5-3-15(10-23)4-6-16/h3-6,14,17H,1-2,7-9,11-13H2,(H,24,28)/t17-/m0/s1.
What are the key properties of (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide?
(3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(2-fluoroethoxy)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 177213583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).