1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid

C30H36N6O8S2 — CID 70695592

IUPAC1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid
SMILESCC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)N5)cc4)cc3)cc2)N1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C28H28N6O2.2CH4O3S/c1-17-15-29-25(31-17)19-7-11-23(12-8-19)33-27(35)21-3-5-22(6-4-21)28(36)34-24-13-9-20(10-14-24)26-30-16-18(2)32-26;2*1-5(2,3)4/h3-14,17-18H,15-16H2,1-2H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36);2*1H3,(H,2,3,4)
InChIKeyMCALQMBCVVBCQB-UHFFFAOYSA-N
MW672.79 g/mol
LogP2.68
Rot. Bonds6

About 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid

1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid (PubChem CID 70695592) has the molecular formula C30H36N6O8S2 and a molecular weight of 672.79 g/mol. Its IUPAC name is 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid.

Molecular Properties

Compound Name1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid
PubChem CID70695592
Molecular FormulaC30H36N6O8S2
Molecular Weight672.79 g/mol
Exact Mass672.20
IUPAC Name1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid
SMILESCC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)N5)cc4)cc3)cc2)N1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C28H28N6O2.2CH4O3S/c1-17-15-29-25(31-17)19-7-11-23(12-8-19)33-27(35)21-3-5-22(6-4-21)28(36)34-24-13-9-20(10-14-24)26-30-16-18(2)32-26;2*1-5(2,3)4/h3-14,17-18H,15-16H2,1-2H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36);2*1H3,(H,2,3,4)
InChIKeyMCALQMBCVVBCQB-UHFFFAOYSA-N
XLogP2.68
TPSA215.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 52.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-N-[4-[(5R)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]phenyl]-1-N-[4-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]phenyl]-2-[[4-[(5R)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]phenyl]carbamoylamino]benzene-1,4-dicarboxamide
CID 99680015
1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid
CID 76853603
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid
CID 76853602
N-(5-chloro-2-pyridinyl)-2-[[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)benzoyl]amino]thiophene-3-carboxamide
CID 67012140
4-methyl-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82251166
N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]benzamide;hydrochloride
CID 44531278
5-methyl-N-pyridin-4-yl-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91902274
N-[4-[cyclopropyl(methylsulfonyl)amino]phenyl]benzamide
CID 113094359
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
4-chloro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82239946
3,4-dichloro-N-[4-[cyclopropyl(methylsulfonyl)amino]phenyl]benzamide
CID 113094370
1-N,4-N-bis(4-pyridin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 171423296

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid?
The IUPAC name of 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid (CID 70695592) is 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid.
What is the SMILES notation for 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid?
The canonical SMILES for 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid is CC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)N5)cc4)cc3)cc2)N1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid?
The InChIKey is MCALQMBCVVBCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2.2CH4O3S/c1-17-15-29-25(31-17)19-7-11-23(12-8-19)33-27(35)21-3-5-22(6-4-21)28(36)34-24-13-9-20(10-14-24)26-30-16-18(2)32-26;2*1-5(2,3)4/h3-14,17-18H,15-16H2,1-2H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36);2*1H3,(H,2,3,4).
What are the key properties of 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid?
1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid has a molecular weight of 672.79 g/mol, XLogP of 2.68, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide;methanesulfonic acid is sourced from PubChem (CID 70695592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).