N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide

C33H32N6O3 — CID 71236141

IUPACN-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCc3cccc(-c4cnc[nH]4)c3)cc2NC(=O)c2ccco2)CC1
InChIInChI=1S/C33H32N6O3/c1-23-6-2-3-9-29(23)38-13-15-39(16-14-38)30-12-11-26(19-27(30)37-33(41)31-10-5-17-42-31)32(40)35-20-24-7-4-8-25(18-24)28-21-34-22-36-28/h2-12,17-19,21-22H,13-16,20H2,1H3,(H,34,36)(H,35,40)(H,37,41)
InChIKeyZJTBJAGMRIOKEG-UHFFFAOYSA-N
MW560.66 g/mol
LogP5.49
Rot. Bonds8

About N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide

N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 71236141) has the molecular formula C33H32N6O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
PubChem CID71236141
Molecular FormulaC33H32N6O3
Molecular Weight560.66 g/mol
Exact Mass560.25
IUPAC NameN-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCc3cccc(-c4cnc[nH]4)c3)cc2NC(=O)c2ccco2)CC1
InChIInChI=1S/C33H32N6O3/c1-23-6-2-3-9-29(23)38-13-15-39(16-14-38)30-12-11-26(19-27(30)37-33(41)31-10-5-17-42-31)32(40)35-20-24-7-4-8-25(18-24)28-21-34-22-36-28/h2-12,17-19,21-22H,13-16,20H2,1H3,(H,34,36)(H,35,40)(H,37,41)
InChIKeyZJTBJAGMRIOKEG-UHFFFAOYSA-N
XLogP5.49
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide (CID 71236141) is N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCc3cccc(-c4cnc[nH]4)c3)cc2NC(=O)c2ccco2)CC1.
What is the InChIKey of N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is ZJTBJAGMRIOKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O3/c1-23-6-2-3-9-29(23)38-13-15-39(16-14-38)30-12-11-26(19-27(30)37-33(41)31-10-5-17-42-31)32(40)35-20-24-7-4-8-25(18-24)28-21-34-22-36-28/h2-12,17-19,21-22H,13-16,20H2,1H3,(H,34,36)(H,35,40)(H,37,41).
What are the key properties of N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(1H-imidazol-5-yl)phenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 71236141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).