4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole

C27H33N3S — CID 141099647

IUPAC4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
SMILESCCCC(CCC)c1ccc2c(c1)nc(-c1cscn1)n2Cc1ccc(C(C)C)cc1
InChIInChI=1S/C27H33N3S/c1-5-7-22(8-6-2)23-13-14-26-24(15-23)29-27(25-17-31-18-28-25)30(26)16-20-9-11-21(12-10-20)19(3)4/h9-15,17-19,22H,5-8,16H2,1-4H3
InChIKeyMFSPTHMIPQOPAM-UHFFFAOYSA-N
MW431.65 g/mol
LogP8.02
Rot. Bonds9

About 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole

4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole (PubChem CID 141099647) has the molecular formula C27H33N3S and a molecular weight of 431.65 g/mol. Its IUPAC name is 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
PubChem CID141099647
Molecular FormulaC27H33N3S
Molecular Weight431.65 g/mol
Exact Mass431.24
IUPAC Name4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
SMILESCCCC(CCC)c1ccc2c(c1)nc(-c1cscn1)n2Cc1ccc(C(C)C)cc1
InChIInChI=1S/C27H33N3S/c1-5-7-22(8-6-2)23-13-14-26-24(15-23)29-27(25-17-31-18-28-25)30(26)16-20-9-11-21(12-10-20)19(3)4/h9-15,17-19,22H,5-8,16H2,1-4H3
InChIKeyMFSPTHMIPQOPAM-UHFFFAOYSA-N
XLogP8.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.65
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole with MolForge

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Related Compounds

4-[[4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655689
[1-ethyl-2-(1,3-thiazol-4-yl)benzimidazol-5-yl]methanamine
CID 65038016
4-[1-[(4-nitrophenyl)methyl]benzimidazol-2-yl]-1,3-thiazole
CID 155545721
4-(5-chloro-1-methylbenzimidazol-2-yl)-1,3-thiazole
CID 155566045
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 27769405
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 27769406
2-(chloromethyl)-5-propan-2-yl-1-propylbenzimidazole
CID 82334173
1-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole
CID 20930565
2-benzhydryl-1-[(4-propan-2-ylphenyl)methyl]benzimidazole
CID 16987223
2-(1-chloroethyl)-5-propan-2-yl-1-prop-2-enylbenzimidazole
CID 82334188
(2-heptan-4-yl-1-propylbenzimidazol-5-yl)methanamine
CID 82990601
(1S)-1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethanol
CID 950441

Frequently Asked Questions

What is the IUPAC name of 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole (CID 141099647) is 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole is CCCC(CCC)c1ccc2c(c1)nc(-c1cscn1)n2Cc1ccc(C(C)C)cc1.
What is the InChIKey of 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole?
The InChIKey is MFSPTHMIPQOPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3S/c1-5-7-22(8-6-2)23-13-14-26-24(15-23)29-27(25-17-31-18-28-25)30(26)16-20-9-11-21(12-10-20)19(3)4/h9-15,17-19,22H,5-8,16H2,1-4H3.
What are the key properties of 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole?
4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole has a molecular weight of 431.65 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-heptan-4-yl-1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 141099647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).