N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide

C15H13BrN4O3S — CID 3241226

IUPACN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)nc1C
InChIInChI=1S/C15H13BrN4O3S/c1-8-13(9(2)21)24-15(18-8)19-14(22)12-4-3-11(23-12)7-20-6-10(16)5-17-20/h3-6H,7H2,1-2H3,(H,18,19,22)
InChIKeyRWMRJYIRDROENV-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.51
Rot. Bonds5

About N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 3241226) has the molecular formula C15H13BrN4O3S and a molecular weight of 409.27 g/mol. Its IUPAC name is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID3241226
Molecular FormulaC15H13BrN4O3S
Molecular Weight409.27 g/mol
Exact Mass407.99
IUPAC NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)nc1C
InChIInChI=1S/C15H13BrN4O3S/c1-8-13(9(2)21)24-15(18-8)19-14(22)12-4-3-11(23-12)7-20-6-10(16)5-17-20/h3-6H,7H2,1-2H3,(H,18,19,22)
InChIKeyRWMRJYIRDROENV-UHFFFAOYSA-N
XLogP3.51
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide (CID 3241226) is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide is CC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)nc1C.
What is the InChIKey of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is RWMRJYIRDROENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O3S/c1-8-13(9(2)21)24-15(18-8)19-14(22)12-4-3-11(23-12)7-20-6-10(16)5-17-20/h3-6H,7H2,1-2H3,(H,18,19,22).
What are the key properties of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide?
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 409.27 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-[(4-bromopyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 3241226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).