4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid

C25H27BrN4O5 — CID 67186810

IUPAC4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ccc(C(=O)Nc3c(C(N)=O)oc4ccc(Br)cc34)cc2)CCN1C(=O)O
InChIInChI=1S/C25H27BrN4O5/c1-25(2,3)19-13-29(10-11-30(19)24(33)34)16-7-4-14(5-8-16)23(32)28-20-17-12-15(26)6-9-18(17)35-21(20)22(27)31/h4-9,12,19H,10-11,13H2,1-3H3,(H2,27,31)(H,28,32)(H,33,34)
InChIKeyMDWOKERSLCBYAQ-UHFFFAOYSA-N
MW543.42 g/mol
LogP4.76
Rot. Bonds4

About 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid

4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 67186810) has the molecular formula C25H27BrN4O5 and a molecular weight of 543.42 g/mol. Its IUPAC name is 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID67186810
Molecular FormulaC25H27BrN4O5
Molecular Weight543.42 g/mol
Exact Mass542.12
IUPAC Name4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2ccc(C(=O)Nc3c(C(N)=O)oc4ccc(Br)cc34)cc2)CCN1C(=O)O
InChIInChI=1S/C25H27BrN4O5/c1-25(2,3)19-13-29(10-11-30(19)24(33)34)16-7-4-14(5-8-16)23(32)28-20-17-12-15(26)6-9-18(17)35-21(20)22(27)31/h4-9,12,19H,10-11,13H2,1-3H3,(H2,27,31)(H,28,32)(H,33,34)
InChIKeyMDWOKERSLCBYAQ-UHFFFAOYSA-N
XLogP4.76
TPSA129.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.42
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

2-tert-butyl-4-[4-[(4-hydroxybenzoyl)amino]phenyl]piperazine-1-carboxylic acid
CID 67416135
N-[2-[(Z)-C-aminocarbonohydrazonoyl]-5-bromo-1-benzofuran-3-yl]benzamide
CID 177442673
(5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 141244185
3-benzamido-5-chloro-1-benzofuran-2-carboxamide
CID 19661939
[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid
CID 67186748
2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate
CID 68983682
2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate
CID 68985316
[1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid
CID 67187122
(2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 68983003
5-bromo-3-methyl-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 2107465
3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzofuran-2-carboxamide
CID 18558792
3-[(4-chlorobenzoyl)amino]-1-benzofuran-2-carboxamide
CID 587379

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid (CID 67186810) is 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid is CC(C)(C)C1CN(c2ccc(C(=O)Nc3c(C(N)=O)oc4ccc(Br)cc34)cc2)CCN1C(=O)O.
What is the InChIKey of 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is MDWOKERSLCBYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O5/c1-25(2,3)19-13-29(10-11-30(19)24(33)34)16-7-4-14(5-8-16)23(32)28-20-17-12-15(26)6-9-18(17)35-21(20)22(27)31/h4-9,12,19H,10-11,13H2,1-3H3,(H2,27,31)(H,28,32)(H,33,34).
What are the key properties of 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid?
4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 543.42 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67186810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).