N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide

C24H31N3O5 — CID 162843619

IUPACN-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O5/c1-31-19-9-7-17(8-10-19)24(30)25-15-20-22(23(29)21(16-28)32-20)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,20-23,28-29H,11-16H2,1H3,(H,25,30)/t20-,21-,22-,23+/m0/s1
InChIKeyDSKYTSPXYITEET-CWBXHPNXSA-N
MW441.53 g/mol
LogP0.74
Rot. Bonds7

About N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide

N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide (PubChem CID 162843619) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
PubChem CID162843619
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC NameN-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O5/c1-31-19-9-7-17(8-10-19)24(30)25-15-20-22(23(29)21(16-28)32-20)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,20-23,28-29H,11-16H2,1H3,(H,25,30)/t20-,21-,22-,23+/m0/s1
InChIKeyDSKYTSPXYITEET-CWBXHPNXSA-N
XLogP0.74
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577786
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 51136975
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 51136974
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]benzamide
CID 28962095
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 163056883
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride
CID 146118594
5-[(benzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 163121835
4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 28961642
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961412
1-(3-chlorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea;dihydrochloride
CID 146118593
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
CID 162802704

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide (CID 162843619) is N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide?
The InChIKey is DSKYTSPXYITEET-CWBXHPNXSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-31-19-9-7-17(8-10-19)24(30)25-15-20-22(23(29)21(16-28)32-20)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,20-23,28-29H,11-16H2,1H3,(H,25,30)/t20-,21-,22-,23+/m0/s1.
What are the key properties of N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide?
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide has a molecular weight of 441.53 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 162843619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).