N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

C21H25FN6OS — CID 55794264

IUPACN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCc1nc(CN2CCN(C(=O)NC(c3cccc(F)c3)c3nccn3C)CC2)cs1
InChIInChI=1S/C21H25FN6OS/c1-15-24-18(14-30-15)13-27-8-10-28(11-9-27)21(29)25-19(20-23-6-7-26(20)2)16-4-3-5-17(22)12-16/h3-7,12,14,19H,8-11,13H2,1-2H3,(H,25,29)
InChIKeyXEAKKYFIYIYQMG-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.94
Rot. Bonds5

About N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide

N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 55794264) has the molecular formula C21H25FN6OS and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
PubChem CID55794264
Molecular FormulaC21H25FN6OS
Molecular Weight428.54 g/mol
Exact Mass428.18
IUPAC NameN-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCc1nc(CN2CCN(C(=O)NC(c3cccc(F)c3)c3nccn3C)CC2)cs1
InChIInChI=1S/C21H25FN6OS/c1-15-24-18(14-30-15)13-27-8-10-28(11-9-27)21(29)25-19(20-23-6-7-26(20)2)16-4-3-5-17(22)12-16/h3-7,12,14,19H,8-11,13H2,1-2H3,(H,25,29)
InChIKeyXEAKKYFIYIYQMG-UHFFFAOYSA-N
XLogP2.94
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide (CID 55794264) is N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide is Cc1nc(CN2CCN(C(=O)NC(c3cccc(F)c3)c3nccn3C)CC2)cs1.
What is the InChIKey of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?
The InChIKey is XEAKKYFIYIYQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6OS/c1-15-24-18(14-30-15)13-27-8-10-28(11-9-27)21(29)25-19(20-23-6-7-26(20)2)16-4-3-5-17(22)12-16/h3-7,12,14,19H,8-11,13H2,1-2H3,(H,25,29).
What are the key properties of N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide?
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 55794264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).