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

C24H29N5O4 — CID 51136974

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H29N5O4/c30-14-21-23(31)22(29-10-8-28(9-11-29)17-4-2-1-3-5-17)20(33-21)13-25-24(32)16-6-7-18-19(12-16)27-15-26-18/h1-7,12,15,20-23,30-31H,8-11,13-14H2,(H,25,32)(H,26,27)/t20-,21+,22+,23-/m1/s1
InChIKeyZRZNYSJWAXTWFB-WZYRSQIMSA-N
MW451.53 g/mol
LogP0.60
Rot. Bonds6

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 51136974) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID51136974
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C24H29N5O4/c30-14-21-23(31)22(29-10-8-28(9-11-29)17-4-2-1-3-5-17)20(33-21)13-25-24(32)16-6-7-18-19(12-16)27-15-26-18/h1-7,12,15,20-23,30-31H,8-11,13-14H2,(H,25,32)(H,26,27)/t20-,21+,22+,23-/m1/s1
InChIKeyZRZNYSJWAXTWFB-WZYRSQIMSA-N
XLogP0.60
TPSA113.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 50.60
H-Bond Donors ≤ 54
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
3-fluoro-N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 74577823
N-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 162843619
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 51136975
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
5-[(benzylamino)methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 163121835
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;trihydrochloride
CID 146118594
2-chloro-N-[[4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 75614977
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961412
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]furan-2-carboxamide
CID 28961586
4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzamide
CID 28961642

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide (CID 51136974) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZRZNYSJWAXTWFB-WZYRSQIMSA-N. The full InChI is InChI=1S/C24H29N5O4/c30-14-21-23(31)22(29-10-8-28(9-11-29)17-4-2-1-3-5-17)20(33-21)13-25-24(32)16-6-7-18-19(12-16)27-15-26-18/h1-7,12,15,20-23,30-31H,8-11,13-14H2,(H,25,32)(H,26,27)/t20-,21+,22+,23-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 51136974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).