2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole

C17H19N3S — CID 68530802

IUPAC2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole
SMILESC[C@@H]1CN(c2nccs2)CCN1CC#Cc1ccccc1
InChIInChI=1S/C17H19N3S/c1-15-14-20(17-18-9-13-21-17)12-11-19(15)10-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,13,15H,10-12,14H2,1H3/t15-/m1/s1
InChIKeySEHMCEFOFQPAND-OAHLLOKOSA-N
MW297.43 g/mol
LogP2.71
Rot. Bonds2

About 2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole

2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole (PubChem CID 68530802) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole
PubChem CID68530802
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole
SMILESC[C@@H]1CN(c2nccs2)CCN1CC#Cc1ccccc1
InChIInChI=1S/C17H19N3S/c1-15-14-20(17-18-9-13-21-17)12-11-19(15)10-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,13,15H,10-12,14H2,1H3/t15-/m1/s1
InChIKeySEHMCEFOFQPAND-OAHLLOKOSA-N
XLogP2.71
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methyl-4-[3-(3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole;hydrochloride
CID 68533517
1-[2-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 11587661
2-[4-[3-(3-phenylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68530712
N-methyl-N-[1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1,3-thiazol-2-amine
CID 69152024
2-[4-[3-(4-fluoro-3-methylphenyl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68530558
(2S,3R)-2,3-dimethyl-1-(3-phenylprop-2-ynyl)piperidine
CID 11021734
2-[4-[3-(4-methylthiophen-2-yl)prop-2-ynyl]piperazin-1-yl]-1,3-thiazole
CID 68532199
1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 157356546
N,N-dimethyl-1-(1,3-thiazol-2-yl)pyrrolidin-3-amine
CID 130709244
2-methyl-4-(1,3-thiazol-2-yl)-1,4-oxazepane
CID 131132191
2-[[(3S)-1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]isoindole-1,3-dione
CID 99872305
3-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 136517014

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole (CID 68530802) is 2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole is C[C@@H]1CN(c2nccs2)CCN1CC#Cc1ccccc1.
What is the InChIKey of 2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is SEHMCEFOFQPAND-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H19N3S/c1-15-14-20(17-18-9-13-21-17)12-11-19(15)10-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,13,15H,10-12,14H2,1H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole?
2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 297.43 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methyl-4-(3-phenylprop-2-ynyl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 68530802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).