(2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide

C21H27FN4O3S — CID 177213448

IUPAC(2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCF)[C@H]3C)n2)cn1
InChIInChI=1S/C21H27FN4O3S/c1-14-5-6-16(10-23-14)18-13-30-19(25-18)11-24-21(28)17-4-3-8-26(15(17)2)20(27)12-29-9-7-22/h5-6,10,13,15,17H,3-4,7-9,11-12H2,1-2H3,(H,24,28)/t15-,17-/m0/s1
InChIKeyKFEDGTDCBAFLEK-RDJZCZTQSA-N
MW434.54 g/mol
LogP2.74
Rot. Bonds8

About (2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide

(2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 177213448) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is (2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
PubChem CID177213448
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name(2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCF)[C@H]3C)n2)cn1
InChIInChI=1S/C21H27FN4O3S/c1-14-5-6-16(10-23-14)18-13-30-19(25-18)11-24-21(28)17-4-3-8-26(15(17)2)20(27)12-29-9-7-22/h5-6,10,13,15,17H,3-4,7-9,11-12H2,1-2H3,(H,24,28)/t15-,17-/m0/s1
InChIKeyKFEDGTDCBAFLEK-RDJZCZTQSA-N
XLogP2.74
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.74
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 (2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (CID 177213448) is (2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCF)[C@H]3C)n2)cn1.
What is the InChIKey of (2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is KFEDGTDCBAFLEK-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-14-5-6-16(10-23-14)18-13-30-19(25-18)11-24-21(28)17-4-3-8-26(15(17)2)20(27)12-29-9-7-22/h5-6,10,13,15,17H,3-4,7-9,11-12H2,1-2H3,(H,24,28)/t15-,17-/m0/s1.
What are the key properties of (2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
(2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 177213448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).