4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine

C29H28ClFN6S — CID 90413143

IUPAC4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCc6nccs6)CC5)ncc4Cl)cc32)c1
InChIInChI=1S/C29H28ClFN6S/c30-25-15-34-28(36-23-7-5-22(6-8-23)33-16-29-32-10-11-38-29)14-24(25)20-4-9-26-27(13-20)37(18-35-26)17-19-2-1-3-21(31)12-19/h1-4,9-15,18,22-23,33H,5-8,16-17H2,(H,34,36)
InChIKeyZBPATVHBIDYEHX-UHFFFAOYSA-N
MW547.10 g/mol
LogP6.91
Rot. Bonds8

About 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine (PubChem CID 90413143) has the molecular formula C29H28ClFN6S and a molecular weight of 547.10 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine
PubChem CID90413143
Molecular FormulaC29H28ClFN6S
Molecular Weight547.10 g/mol
Exact Mass546.18
IUPAC Name4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCc6nccs6)CC5)ncc4Cl)cc32)c1
InChIInChI=1S/C29H28ClFN6S/c30-25-15-34-28(36-23-7-5-22(6-8-23)33-16-29-32-10-11-38-29)14-24(25)20-4-9-26-27(13-20)37(18-35-26)17-19-2-1-3-21(31)12-19/h1-4,9-15,18,22-23,33H,5-8,16-17H2,(H,34,36)
InChIKeyZBPATVHBIDYEHX-UHFFFAOYSA-N
XLogP6.91
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.10
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine (CID 90413143) is 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine is Fc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCc6nccs6)CC5)ncc4Cl)cc32)c1.
What is the InChIKey of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine?
The InChIKey is ZBPATVHBIDYEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6S/c30-25-15-34-28(36-23-7-5-22(6-8-23)33-16-29-32-10-11-38-29)14-24(25)20-4-9-26-27(13-20)37(18-35-26)17-19-2-1-3-21(31)12-19/h1-4,9-15,18,22-23,33H,5-8,16-17H2,(H,34,36).
What are the key properties of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine has a molecular weight of 547.10 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(1,3-thiazol-2-ylmethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 90413143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).