1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

C17H19Cl2N5OS — CID 3856360

IUPAC1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCCCCn1c(-c2csc(Cn3cnc(Cl)c3Cl)n2)cc(C(N)=O)c1C
InChIInChI=1S/C17H19Cl2N5OS/c1-3-4-5-24-10(2)11(17(20)25)6-13(24)12-8-26-14(22-12)7-23-9-21-15(18)16(23)19/h6,8-9H,3-5,7H2,1-2H3,(H2,20,25)
InChIKeyZQLCBZFQAZOAQC-UHFFFAOYSA-N
MW412.35 g/mol
LogP4.37
Rot. Bonds7

About 1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide

1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (PubChem CID 3856360) has the molecular formula C17H19Cl2N5OS and a molecular weight of 412.35 g/mol. Its IUPAC name is 1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
PubChem CID3856360
Molecular FormulaC17H19Cl2N5OS
Molecular Weight412.35 g/mol
Exact Mass411.07
IUPAC Name1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide
SMILESCCCCn1c(-c2csc(Cn3cnc(Cl)c3Cl)n2)cc(C(N)=O)c1C
InChIInChI=1S/C17H19Cl2N5OS/c1-3-4-5-24-10(2)11(17(20)25)6-13(24)12-8-26-14(22-12)7-23-9-21-15(18)16(23)19/h6,8-9H,3-5,7H2,1-2H3,(H2,20,25)
InChIKeyZQLCBZFQAZOAQC-UHFFFAOYSA-N
XLogP4.37
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide (CID 3856360) is 1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is CCCCn1c(-c2csc(Cn3cnc(Cl)c3Cl)n2)cc(C(N)=O)c1C.
What is the InChIKey of 1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
The InChIKey is ZQLCBZFQAZOAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5OS/c1-3-4-5-24-10(2)11(17(20)25)6-13(24)12-8-26-14(22-12)7-23-9-21-15(18)16(23)19/h6,8-9H,3-5,7H2,1-2H3,(H2,20,25).
What are the key properties of 1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide?
1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide has a molecular weight of 412.35 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[2-[(4,5-dichloroimidazol-1-yl)methyl]-1,3-thiazol-4-yl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3856360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).