2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole

C32H35N7S — CID 164517178

IUPAC2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole
SMILESCN1CCN(c2ccc(-c3nc(-c4nc5ccccc5s4)[nH]c3-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C32H35N7S/c1-36-15-19-38(20-16-36)25-11-7-23(8-12-25)29-30(24-9-13-26(14-10-24)39-21-17-37(2)18-22-39)35-31(34-29)32-33-27-5-3-4-6-28(27)40-32/h3-14H,15-22H2,1-2H3,(H,34,35)
InChIKeyGQVJPANFTBPXFF-UHFFFAOYSA-N
MW549.75 g/mol
LogP5.52
Rot. Bonds5

About 2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole

2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole (PubChem CID 164517178) has the molecular formula C32H35N7S and a molecular weight of 549.75 g/mol. Its IUPAC name is 2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole
PubChem CID164517178
Molecular FormulaC32H35N7S
Molecular Weight549.75 g/mol
Exact Mass549.27
IUPAC Name2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole
SMILESCN1CCN(c2ccc(-c3nc(-c4nc5ccccc5s4)[nH]c3-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1
InChIInChI=1S/C32H35N7S/c1-36-15-19-38(20-16-36)25-11-7-23(8-12-25)29-30(24-9-13-26(14-10-24)39-21-17-37(2)18-22-39)35-31(34-29)32-33-27-5-3-4-6-28(27)40-32/h3-14H,15-22H2,1-2H3,(H,34,35)
InChIKeyGQVJPANFTBPXFF-UHFFFAOYSA-N
XLogP5.52
TPSA54.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole (CID 164517178) is 2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole is CN1CCN(c2ccc(-c3nc(-c4nc5ccccc5s4)[nH]c3-c3ccc(N4CCN(C)CC4)cc3)cc2)CC1.
What is the InChIKey of 2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole?
The InChIKey is GQVJPANFTBPXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7S/c1-36-15-19-38(20-16-36)25-11-7-23(8-12-25)29-30(24-9-13-26(14-10-24)39-21-17-37(2)18-22-39)35-31(34-29)32-33-27-5-3-4-6-28(27)40-32/h3-14H,15-22H2,1-2H3,(H,34,35).
What are the key properties of 2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole?
2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole has a molecular weight of 549.75 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazol-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 164517178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).