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

C22H28N6S — CID 100841780

IUPAC3-[(2S)-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-/m1/s1
InChIKeyLBIUZDZNVAJWBL-HXUWFJFHSA-N
MW408.58 g/mol
LogP3.07
Rot. Bonds8

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

3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine (PubChem CID 100841780) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is 3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
PubChem CID100841780
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC Name3-[(2S)-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-/m1/s1
InChIKeyLBIUZDZNVAJWBL-HXUWFJFHSA-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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Related Compounds

3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 52521593
3-(4-methyl-2-phenylpiperazin-1-yl)propan-1-ol
CID 43393739
2-ethoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 55620653
8-bromo-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinolin-4-amine
CID 166321865
5-(4-methyl-2-phenylpiperazin-1-yl)pentan-1-ol
CID 62227844
(2S)-2-(4-methylpiperazin-1-yl)-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-thiophen-2-ylethanamine
CID 52511205
N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 166205908
methyl 4-(4-methyl-2-phenylpiperazin-1-yl)butanoate
CID 43377701
N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 99844784
3-(4-methyl-2-phenylpiperazin-1-yl)propanal
CID 63039379
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904659
1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
CID 51116547

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-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-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine (CID 100841780) is 3-[(2S)-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-[(2S)-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-[(2S)-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-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
The InChIKey is LBIUZDZNVAJWBL-HXUWFJFHSA-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-/m1/s1.
What are the key properties of 3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]propan-1-amine?
3-[(2S)-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-[(2S)-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 100841780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).