5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid

C21H22N4O5 — CID 15940212

IUPAC5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc(Cc3ccc(C(=O)O)o3)[nH]c2C(N)=O)cc1
InChIInChI=1S/C21H22N4O5/c1-21(2,3)12-6-4-11(5-7-12)19(27)25-18-16(17(22)26)23-15(24-18)10-13-8-9-14(30-13)20(28)29/h4-9H,10H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27)(H,28,29)
InChIKeyQVRZXZHIFZTREK-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.94
Rot. Bonds6

About 5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid

5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid (PubChem CID 15940212) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid
PubChem CID15940212
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc(Cc3ccc(C(=O)O)o3)[nH]c2C(N)=O)cc1
InChIInChI=1S/C21H22N4O5/c1-21(2,3)12-6-4-11(5-7-12)19(27)25-18-16(17(22)26)23-15(24-18)10-13-8-9-14(30-13)20(28)29/h4-9H,10H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27)(H,28,29)
InChIKeyQVRZXZHIFZTREK-UHFFFAOYSA-N
XLogP2.94
TPSA151.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[(4-propylbenzoyl)amino]-1H-imidazole-5-carboxamide
CID 70997031
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
5-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 63316587
5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid
CID 91688516
4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857974
5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82132783
4-tert-butylbenzohydrazide;hydrochloride
CID 175372968
4-tert-butyl-N-(4-carbamoylphenyl)benzamide
CID 3252757
2-[(4-tert-butylphenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 82300474
4-[(4-tert-butylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide;hydrochloride
CID 22501762
5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid (CID 15940212) is 5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)Nc2nc(Cc3ccc(C(=O)O)o3)[nH]c2C(N)=O)cc1.
What is the InChIKey of 5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid?
The InChIKey is QVRZXZHIFZTREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-21(2,3)12-6-4-11(5-7-12)19(27)25-18-16(17(22)26)23-15(24-18)10-13-8-9-14(30-13)20(28)29/h4-9H,10H2,1-3H3,(H2,22,26)(H,23,24)(H,25,27)(H,28,29).
What are the key properties of 5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid?
5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-tert-butylbenzoyl)amino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 15940212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).