4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole

C33H37N7S — CID 24762113

IUPAC4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole
SMILESCc1ccc(-c2csc(N3CCN(c4ccc5nc(-c6ccncc6)n(CCN6CCCCC6)c5c4)CC3)n2)cc1
InChIInChI=1S/C33H37N7S/c1-25-5-7-26(8-6-25)30-24-41-33(36-30)39-20-18-38(19-21-39)28-9-10-29-31(23-28)40(22-17-37-15-3-2-4-16-37)32(35-29)27-11-13-34-14-12-27/h5-14,23-24H,2-4,15-22H2,1H3
InChIKeyJYWGDFUPWFTBHT-UHFFFAOYSA-N
MW563.78 g/mol
LogP6.34
Rot. Bonds7

About 4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole

4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole (PubChem CID 24762113) has the molecular formula C33H37N7S and a molecular weight of 563.78 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole
PubChem CID24762113
Molecular FormulaC33H37N7S
Molecular Weight563.78 g/mol
Exact Mass563.28
IUPAC Name4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole
SMILESCc1ccc(-c2csc(N3CCN(c4ccc5nc(-c6ccncc6)n(CCN6CCCCC6)c5c4)CC3)n2)cc1
InChIInChI=1S/C33H37N7S/c1-25-5-7-26(8-6-25)30-24-41-33(36-30)39-20-18-38(19-21-39)28-9-10-29-31(23-28)40(22-17-37-15-3-2-4-16-37)32(35-29)27-11-13-34-14-12-27/h5-14,23-24H,2-4,15-22H2,1H3
InChIKeyJYWGDFUPWFTBHT-UHFFFAOYSA-N
XLogP6.34
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole (CID 24762113) is 4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole is Cc1ccc(-c2csc(N3CCN(c4ccc5nc(-c6ccncc6)n(CCN6CCCCC6)c5c4)CC3)n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole?
The InChIKey is JYWGDFUPWFTBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7S/c1-25-5-7-26(8-6-25)30-24-41-33(36-30)39-20-18-38(19-21-39)28-9-10-29-31(23-28)40(22-17-37-15-3-2-4-16-37)32(35-29)27-11-13-34-14-12-27/h5-14,23-24H,2-4,15-22H2,1H3.
What are the key properties of 4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole?
4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole has a molecular weight of 563.78 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[4-[3-(2-piperidin-1-ylethyl)-2-pyridin-4-ylbenzimidazol-5-yl]piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 24762113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).