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

C20H25FN4O3S — CID 171902164

IUPAC(3S)-1-[2-(2-fluoroethoxy)acetyl]-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)C3)n2)cn1
InChIInChI=1S/C20H25FN4O3S/c1-14-4-5-15(9-22-14)17-13-29-18(24-17)10-23-20(27)16-3-2-7-25(11-16)19(26)12-28-8-6-21/h4-5,9,13,16H,2-3,6-8,10-12H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyBAIMYTMUAKNCDJ-INIZCTEOSA-N
MW420.51 g/mol
LogP2.35
Rot. Bonds8

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

(3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 171902164) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is (3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
PubChem CID171902164
Molecular FormulaC20H25FN4O3S
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name(3S)-1-[2-(2-fluoroethoxy)acetyl]-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)C3)n2)cn1
InChIInChI=1S/C20H25FN4O3S/c1-14-4-5-15(9-22-14)17-13-29-18(24-17)10-23-20(27)16-3-2-7-25(11-16)19(26)12-28-8-6-21/h4-5,9,13,16H,2-3,6-8,10-12H2,1H3,(H,23,27)/t16-/m0/s1
InChIKeyBAIMYTMUAKNCDJ-INIZCTEOSA-N
XLogP2.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.35
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)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (CID 171902164) is (3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(2-fluoroethoxy)acetyl]-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)C3)n2)cn1.
What is the InChIKey of (3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is BAIMYTMUAKNCDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-14-4-5-15(9-22-14)17-13-29-18(24-17)10-23-20(27)16-3-2-7-25(11-16)19(26)12-28-8-6-21/h4-5,9,13,16H,2-3,6-8,10-12H2,1H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
(3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 171902164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).