4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole

C29H30N6S — CID 24817248

IUPAC4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole
SMILESCc1ccc(-c2csc(N3CCN(CCCn4c(-c5ccncc5)nc5ccccc54)CC3)n2)cc1
InChIInChI=1S/C29H30N6S/c1-22-7-9-23(10-8-22)26-21-36-29(32-26)34-19-17-33(18-20-34)15-4-16-35-27-6-3-2-5-25(27)31-28(35)24-11-13-30-14-12-24/h2-3,5-14,21H,4,15-20H2,1H3
InChIKeyHYXBYXXMESECMA-UHFFFAOYSA-N
MW494.67 g/mol
LogP5.74
Rot. Bonds7

About 4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole

4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole (PubChem CID 24817248) has the molecular formula C29H30N6S and a molecular weight of 494.67 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole
PubChem CID24817248
Molecular FormulaC29H30N6S
Molecular Weight494.67 g/mol
Exact Mass494.23
IUPAC Name4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole
SMILESCc1ccc(-c2csc(N3CCN(CCCn4c(-c5ccncc5)nc5ccccc54)CC3)n2)cc1
InChIInChI=1S/C29H30N6S/c1-22-7-9-23(10-8-22)26-21-36-29(32-26)34-19-17-33(18-20-34)15-4-16-35-27-6-3-2-5-25(27)31-28(35)24-11-13-30-14-12-24/h2-3,5-14,21H,4,15-20H2,1H3
InChIKeyHYXBYXXMESECMA-UHFFFAOYSA-N
XLogP5.74
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[5,6-Dimethyl-2-(1,3-Thiazol-2-Yl)-1h-Benzimidazol-1-Yl]quinazoline-2,4-Diamine
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CID 5719375
1-Phenyl-3-p-tolyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
CID 2873568
7-[5,6-Dimethyl-2-(1,3-Thiazol-4-Yl)-1h-Benzimidazol-1-Yl]quinazoline-2,4-Diamine
CID 72771095
N-[(E)-2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1-phenylbenzimidazol-3-ium-2-yl]ethenyl]-N-methylaniline
CID 2326992
Imidazopyridine 10e
CID 5329344
Imidazopyridine 10f
CID 5329345
Ikk-IN-3
CID 10215156
2-[3-(Cyclohexylmethyl)-5-Phenyl-Imidazol-4-Yl]-[1,3]thiazolo[4,5-E]pyrimidin-7-Amine
CID 10362983
12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823959
N,12-dimethyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823960
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole (CID 24817248) is 4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole is Cc1ccc(-c2csc(N3CCN(CCCn4c(-c5ccncc5)nc5ccccc54)CC3)n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is HYXBYXXMESECMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6S/c1-22-7-9-23(10-8-22)26-21-36-29(32-26)34-19-17-33(18-20-34)15-4-16-35-27-6-3-2-5-25(27)31-28(35)24-11-13-30-14-12-24/h2-3,5-14,21H,4,15-20H2,1H3.
What are the key properties of 4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole?
4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 494.67 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[4-[3-(2-pyridin-4-ylbenzimidazol-1-yl)propyl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 24817248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).