N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide

C20H21ClFN3OS — CID 42819108

IUPACN-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCC(C)CN(Cc1nccn1Cc1c(F)cccc1Cl)C(=O)c1cccs1
InChIInChI=1S/C20H21ClFN3OS/c1-14(2)11-25(20(26)18-7-4-10-27-18)13-19-23-8-9-24(19)12-15-16(21)5-3-6-17(15)22/h3-10,14H,11-13H2,1-2H3
InChIKeyYJJBETQQOSCAAS-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.08
Rot. Bonds7

About N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide

N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide (PubChem CID 42819108) has the molecular formula C20H21ClFN3OS and a molecular weight of 405.93 g/mol. Its IUPAC name is N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide
PubChem CID42819108
Molecular FormulaC20H21ClFN3OS
Molecular Weight405.93 g/mol
Exact Mass405.11
IUPAC NameN-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide
SMILESCC(C)CN(Cc1nccn1Cc1c(F)cccc1Cl)C(=O)c1cccs1
InChIInChI=1S/C20H21ClFN3OS/c1-14(2)11-25(20(26)18-7-4-10-27-18)13-19-23-8-9-24(19)12-15-16(21)5-3-6-17(15)22/h3-10,14H,11-13H2,1-2H3
InChIKeyYJJBETQQOSCAAS-UHFFFAOYSA-N
XLogP5.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide (CID 42819108) is N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide is CC(C)CN(Cc1nccn1Cc1c(F)cccc1Cl)C(=O)c1cccs1.
What is the InChIKey of N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is YJJBETQQOSCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3OS/c1-14(2)11-25(20(26)18-7-4-10-27-18)13-19-23-8-9-24(19)12-15-16(21)5-3-6-17(15)22/h3-10,14H,11-13H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide?
N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 405.93 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-6-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-(2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 42819108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).