N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine

C18H21N3S — CID 69152024

IUPACN-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine
SMILESCN(c1nccs1)C1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3S/c1-20(18-19-11-15-22-18)17-9-13-21(14-10-17)12-5-8-16-6-3-2-4-7-16/h2-4,6-7,11,15,17H,9-10,12-14H2,1H3
InChIKeyZFAHVRRXDJGIMN-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.10
Rot. Bonds3

About N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine

N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 69152024) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine
PubChem CID69152024
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC NameN-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine
SMILESCN(c1nccs1)C1CCN(CC#Cc2ccccc2)CC1
InChIInChI=1S/C18H21N3S/c1-20(18-19-11-15-22-18)17-9-13-21(14-10-17)12-5-8-16-6-3-2-4-7-16/h2-4,6-7,11,15,17H,9-10,12-14H2,1H3
InChIKeyZFAHVRRXDJGIMN-UHFFFAOYSA-N
XLogP3.10
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine (CID 69152024) is N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine is CN(c1nccs1)C1CCN(CC#Cc2ccccc2)CC1.
What is the InChIKey of N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is ZFAHVRRXDJGIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-20(18-19-11-15-22-18)17-9-13-21(14-10-17)12-5-8-16-6-3-2-4-7-16/h2-4,6-7,11,15,17H,9-10,12-14H2,1H3.
What are the key properties of N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine?
N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 311.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 69152024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).