2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole

C29H39N5S — CID 118709441

IUPAC2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole
SMILESCc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1
InChIInChI=1S/C29H39N5S/c1-25-30-29(24-35-25)27-10-8-26(9-11-27)12-15-33-18-16-31(17-19-33)13-5-14-32-20-22-34(23-21-32)28-6-3-2-4-7-28/h2-4,6-11,24H,5,12-23H2,1H3
InChIKeyDXGWCBDXWRJTBF-UHFFFAOYSA-N
MW489.73 g/mol
LogP4.49
Rot. Bonds9

About 2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole

2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole (PubChem CID 118709441) has the molecular formula C29H39N5S and a molecular weight of 489.73 g/mol. Its IUPAC name is 2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole
PubChem CID118709441
Molecular FormulaC29H39N5S
Molecular Weight489.73 g/mol
Exact Mass489.29
IUPAC Name2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole
SMILESCc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1
InChIInChI=1S/C29H39N5S/c1-25-30-29(24-35-25)27-10-8-26(9-11-27)12-15-33-18-16-31(17-19-33)13-5-14-32-20-22-34(23-21-32)28-6-3-2-4-7-28/h2-4,6-11,24H,5,12-23H2,1H3
InChIKeyDXGWCBDXWRJTBF-UHFFFAOYSA-N
XLogP4.49
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.73
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole (CID 118709441) is 2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole is Cc1nc(-c2ccc(CCN3CCN(CCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1.
What is the InChIKey of 2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole?
The InChIKey is DXGWCBDXWRJTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5S/c1-25-30-29(24-35-25)27-10-8-26(9-11-27)12-15-33-18-16-31(17-19-33)13-5-14-32-20-22-34(23-21-32)28-6-3-2-4-7-28/h2-4,6-11,24H,5,12-23H2,1H3.
What are the key properties of 2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole?
2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole has a molecular weight of 489.73 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[2-[4-[3-(4-phenylpiperazin-1-yl)propyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazole is sourced from PubChem (CID 118709441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).