3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine

C22H28N6S — CID 52521593

IUPAC3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
SMILESCN1CCN(CCCNCc2csc(-c3ncccn3)n2)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H28N6S/c1-27-13-14-28(20(16-27)18-7-3-2-4-8-18)12-6-9-23-15-19-17-29-22(26-19)21-24-10-5-11-25-21/h2-5,7-8,10-11,17,20,23H,6,9,12-16H2,1H3/t20-/m0/s1
InChIKeyLBIUZDZNVAJWBL-FQEVSTJZSA-N
MW408.58 g/mol
LogP3.07
Rot. Bonds8

About 3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine

3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine (PubChem CID 52521593) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is 3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
PubChem CID52521593
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC Name3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
SMILESCN1CCN(CCCNCc2csc(-c3ncccn3)n2)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H28N6S/c1-27-13-14-28(20(16-27)18-7-3-2-4-8-18)12-6-9-23-15-19-17-29-22(26-19)21-24-10-5-11-25-21/h2-5,7-8,10-11,17,20,23H,6,9,12-16H2,1H3/t20-/m0/s1
InChIKeyLBIUZDZNVAJWBL-FQEVSTJZSA-N
XLogP3.07
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.07
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 3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine (CID 52521593) is 3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine is CN1CCN(CCCNCc2csc(-c3ncccn3)n2)[C@H](c2ccccc2)C1.
What is the InChIKey of 3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The InChIKey is LBIUZDZNVAJWBL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N6S/c1-27-13-14-28(20(16-27)18-7-3-2-4-8-18)12-6-9-23-15-19-17-29-22(26-19)21-24-10-5-11-25-21/h2-5,7-8,10-11,17,20,23H,6,9,12-16H2,1H3/t20-/m0/s1.
What are the key properties of 3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine has a molecular weight of 408.58 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 52521593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).