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

C23H28N4S — CID 14211445

IUPAC4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccc(CCCCN3CCN(c4ccccc4)CC3)cc2)cs1
InChIInChI=1S/C23H28N4S/c24-23-25-22(18-28-23)20-11-9-19(10-12-20)6-4-5-13-26-14-16-27(17-15-26)21-7-2-1-3-8-21/h1-3,7-12,18H,4-6,13-17H2,(H2,24,25)
InChIKeyAABXSESJRGKXGN-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.54
Rot. Bonds7

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

4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine (PubChem CID 14211445) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is 4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine
PubChem CID14211445
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccc(CCCCN3CCN(c4ccccc4)CC3)cc2)cs1
InChIInChI=1S/C23H28N4S/c24-23-25-22(18-28-23)20-11-9-19(10-12-20)6-4-5-13-26-14-16-27(17-15-26)21-7-2-1-3-8-21/h1-3,7-12,18H,4-6,13-17H2,(H2,24,25)
InChIKeyAABXSESJRGKXGN-UHFFFAOYSA-N
XLogP4.54
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine (CID 14211445) is 4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine is Nc1nc(-c2ccc(CCCCN3CCN(c4ccccc4)CC3)cc2)cs1.
What is the InChIKey of 4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine?
The InChIKey is AABXSESJRGKXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S/c24-23-25-22(18-28-23)20-11-9-19(10-12-20)6-4-5-13-26-14-16-27(17-15-26)21-7-2-1-3-8-21/h1-3,7-12,18H,4-6,13-17H2,(H2,24,25).
What are the key properties of 4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine?
4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine has a molecular weight of 392.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-phenylpiperazin-1-yl)butyl]phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 14211445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).