4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine

C29H40N6S — CID 118709438

IUPAC4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1
InChIInChI=1S/C29H40N6S/c30-29-31-28(24-36-29)26-10-8-25(9-11-26)12-15-34-18-16-32(17-19-34)13-4-5-14-33-20-22-35(23-21-33)27-6-2-1-3-7-27/h1-3,6-11,24H,4-5,12-23H2,(H2,30,31)
InChIKeySBHPBLBHLUMCJG-UHFFFAOYSA-N
MW504.75 g/mol
LogP4.15
Rot. Bonds10

About 4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine

4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine (PubChem CID 118709438) has the molecular formula C29H40N6S and a molecular weight of 504.75 g/mol. Its IUPAC name is 4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine
PubChem CID118709438
Molecular FormulaC29H40N6S
Molecular Weight504.75 g/mol
Exact Mass504.30
IUPAC Name4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1
InChIInChI=1S/C29H40N6S/c30-29-31-28(24-36-29)26-10-8-25(9-11-26)12-15-34-18-16-32(17-19-34)13-4-5-14-33-20-22-35(23-21-33)27-6-2-1-3-7-27/h1-3,6-11,24H,4-5,12-23H2,(H2,30,31)
InChIKeySBHPBLBHLUMCJG-UHFFFAOYSA-N
XLogP4.15
TPSA51.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.75
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine (CID 118709438) is 4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine is Nc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccc5)CC4)CC3)cc2)cs1.
What is the InChIKey of 4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine?
The InChIKey is SBHPBLBHLUMCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6S/c30-29-31-28(24-36-29)26-10-8-25(9-11-26)12-15-34-18-16-32(17-19-34)13-4-5-14-33-20-22-35(23-21-33)27-6-2-1-3-7-27/h1-3,6-11,24H,4-5,12-23H2,(H2,30,31).
What are the key properties of 4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine?
4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine has a molecular weight of 504.75 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[4-(4-phenylpiperazin-1-yl)butyl]piperazin-1-yl]ethyl]phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 118709438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).