N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine

C22H31N4OPS — CID 170115880

IUPACN-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine
SMILESCC[C@@H]1N=C(N2CCN(C)[C@H](P(C)NCc3cccs3)C2)O[C@H]1c1ccccc1
InChIInChI=1S/C22H31N4OPS/c1-4-19-21(17-9-6-5-7-10-17)27-22(24-19)26-13-12-25(2)20(16-26)28(3)23-15-18-11-8-14-29-18/h5-11,14,19-21,23H,4,12-13,15-16H2,1-3H3/t19-,20+,21-,28?/m0/s1
InChIKeyFMUKEOCCPWBQPM-ARNHQJQGSA-N
MW430.56 g/mol
LogP4.34
Rot. Bonds6

About N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine

N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine (PubChem CID 170115880) has the molecular formula C22H31N4OPS and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine
PubChem CID170115880
Molecular FormulaC22H31N4OPS
Molecular Weight430.56 g/mol
Exact Mass430.20
IUPAC NameN-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine
SMILESCC[C@@H]1N=C(N2CCN(C)[C@H](P(C)NCc3cccs3)C2)O[C@H]1c1ccccc1
InChIInChI=1S/C22H31N4OPS/c1-4-19-21(17-9-6-5-7-10-17)27-22(24-19)26-13-12-25(2)20(16-26)28(3)23-15-18-11-8-14-29-18/h5-11,14,19-21,23H,4,12-13,15-16H2,1-3H3/t19-,20+,21-,28?/m0/s1
InChIKeyFMUKEOCCPWBQPM-ARNHQJQGSA-N
XLogP4.34
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide;hydrochloride
CID 134522199
[(1R)-1-(4-aminocyclohexyl)-2-[4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 146257561
[(1R)-1-(4-azidocyclohexyl)-2-[(2S)-4-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-(thiophen-2-ylmethylcarbamoyl)piperazin-1-yl]-2-oxoethyl]carbamic acid
CID 146257368
(2S)-1-[3-cyclohexyl-2-(cyclohexylamino)propanoyl]-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-(thiophen-2-ylmethyl)piperazine-2-carboxamide
CID 146257438
(4R)-1-methyl-4-phenyl-2-(thiophen-2-ylmethyl)-4,5-dihydroimidazole
CID 142070498
trans-(1R,2S)-2-phenyl-N-(thiophen-2-ylmethyl)cyclopropan-1-amine
CID 46869807
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 120761760
1-(1,4-dimethylpiperazin-2-yl)-N-methyl-2-thiophen-2-ylethanamine
CID 79658844
1-(1-methylpiperidin-4-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 43308377
(1S)-2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97415569
2-[(3S,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 163162329
N-[2-(3,4-dimethylpiperazin-1-yl)ethyl]-2-thiophen-2-ylethanamine
CID 55216427

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine (CID 170115880) is N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine is CC[C@@H]1N=C(N2CCN(C)[C@H](P(C)NCc3cccs3)C2)O[C@H]1c1ccccc1.
What is the InChIKey of N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine?
The InChIKey is FMUKEOCCPWBQPM-ARNHQJQGSA-N. The full InChI is InChI=1S/C22H31N4OPS/c1-4-19-21(17-9-6-5-7-10-17)27-22(24-19)26-13-12-25(2)20(16-26)28(3)23-15-18-11-8-14-29-18/h5-11,14,19-21,23H,4,12-13,15-16H2,1-3H3/t19-,20+,21-,28?/m0/s1.
What are the key properties of N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine?
N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine has a molecular weight of 430.56 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-[(4S,5S)-4-ethyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-1-methylpiperazin-2-yl]-methylphosphanyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 170115880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).