4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide

C18H17ClFN5O2S — CID 71071699

IUPAC4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2sc(Cc3cc(F)cc(Cl)c3)nc2C)n1
InChIInChI=1S/C18H17ClFN5O2S/c1-9-18(24-17(27)16-23-14(8-25(16)3)22-10(2)26)28-15(21-9)6-11-4-12(19)7-13(20)5-11/h4-5,7-8H,6H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyMVIUNKNNQZBJNS-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.78
Rot. Bonds5

About 4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide (PubChem CID 71071699) has the molecular formula C18H17ClFN5O2S and a molecular weight of 421.89 g/mol. Its IUPAC name is 4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide
PubChem CID71071699
Molecular FormulaC18H17ClFN5O2S
Molecular Weight421.89 g/mol
Exact Mass421.08
IUPAC Name4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2sc(Cc3cc(F)cc(Cl)c3)nc2C)n1
InChIInChI=1S/C18H17ClFN5O2S/c1-9-18(24-17(27)16-23-14(8-25(16)3)22-10(2)26)28-15(21-9)6-11-4-12(19)7-13(20)5-11/h4-5,7-8H,6H2,1-3H3,(H,22,26)(H,24,27)
InChIKeyMVIUNKNNQZBJNS-UHFFFAOYSA-N
XLogP3.78
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide (CID 71071699) is 4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2sc(Cc3cc(F)cc(Cl)c3)nc2C)n1.
What is the InChIKey of 4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is MVIUNKNNQZBJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2S/c1-9-18(24-17(27)16-23-14(8-25(16)3)22-10(2)26)28-15(21-9)6-11-4-12(19)7-13(20)5-11/h4-5,7-8H,6H2,1-3H3,(H,22,26)(H,24,27).
What are the key properties of 4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 71071699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).