N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide

C21H23FN6O2S — CID 16671783

IUPACN-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide
SMILESCc1ncsc1C(=O)N1CCC[C@H](Cn2cc(C(=O)NCc3ccccc3F)nn2)C1
InChIInChI=1S/C21H23FN6O2S/c1-14-19(31-13-24-14)21(30)27-8-4-5-15(10-27)11-28-12-18(25-26-28)20(29)23-9-16-6-2-3-7-17(16)22/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3,(H,23,29)/t15-/m0/s1
InChIKeyVENAPXDNLWRACE-HNNXBMFYSA-N
MW442.52 g/mol
LogP2.66
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide

N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide (PubChem CID 16671783) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide
PubChem CID16671783
Molecular FormulaC21H23FN6O2S
Molecular Weight442.52 g/mol
Exact Mass442.16
IUPAC NameN-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide
SMILESCc1ncsc1C(=O)N1CCC[C@H](Cn2cc(C(=O)NCc3ccccc3F)nn2)C1
InChIInChI=1S/C21H23FN6O2S/c1-14-19(31-13-24-14)21(30)27-8-4-5-15(10-27)11-28-12-18(25-26-28)20(29)23-9-16-6-2-3-7-17(16)22/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3,(H,23,29)/t15-/m0/s1
InChIKeyVENAPXDNLWRACE-HNNXBMFYSA-N
XLogP2.66
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide (CID 16671783) is N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide is Cc1ncsc1C(=O)N1CCC[C@H](Cn2cc(C(=O)NCc3ccccc3F)nn2)C1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide?
The InChIKey is VENAPXDNLWRACE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-14-19(31-13-24-14)21(30)27-8-4-5-15(10-27)11-28-12-18(25-26-28)20(29)23-9-16-6-2-3-7-17(16)22/h2-3,6-7,12-13,15H,4-5,8-11H2,1H3,(H,23,29)/t15-/m0/s1.
What are the key properties of N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide?
N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-1-[[(3S)-1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 16671783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).