N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide

C20H22ClN3O5 — CID 129206718

IUPACN-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide
SMILESO=C(NCC[C@]1(O)CO[C@H](CNC(=O)c2cccnc2Cl)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H22ClN3O5/c21-17-14(7-4-9-22-17)19(27)24-11-15-16(25)20(28,12-29-15)8-10-23-18(26)13-5-2-1-3-6-13/h1-7,9,15-16,25,28H,8,10-12H2,(H,23,26)(H,24,27)/t15-,16-,20+/m1/s1
InChIKeyNDHWUXCOMYEMRO-QINHECLXSA-N
MW419.87 g/mol
LogP0.78
Rot. Bonds7

About N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide

N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide (PubChem CID 129206718) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide
PubChem CID129206718
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC NameN-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide
SMILESO=C(NCC[C@]1(O)CO[C@H](CNC(=O)c2cccnc2Cl)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H22ClN3O5/c21-17-14(7-4-9-22-17)19(27)24-11-15-16(25)20(28,12-29-15)8-10-23-18(26)13-5-2-1-3-6-13/h1-7,9,15-16,25,28H,8,10-12H2,(H,23,26)(H,24,27)/t15-,16-,20+/m1/s1
InChIKeyNDHWUXCOMYEMRO-QINHECLXSA-N
XLogP0.78
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]pyrimidine-2-carboxamide
CID 118652204
N-(2-benzamidoethyl)-2-chloropyridine-3-carboxamide
CID 38202326
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide
CID 129185589
N-[[(2R,3R,4S)-4-[[(2-chlorobenzoyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]pyridazine-4-carboxamide
CID 118652260
N-[[(2R,3R,4S)-4-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 129185581
N-[[(2R,4S)-4-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 118652223
2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[[(4-methoxybenzoyl)amino]methyl]oxolan-2-yl]methyl]benzamide
CID 118648786
2-chloro-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 34990121
N-[[(2R,3R,4S)-3,4-dihydroxy-4-[[(4-phenylbenzoyl)amino]methyl]oxolan-2-yl]methyl]pyridazine-4-carboxamide
CID 118652064
2-chloro-N-[(3-hydroxycyclohexyl)methyl]pyridine-3-carboxamide
CID 103691065
2-chloro-N-propylpyridine-3-carboxamide
CID 4286757
2-chloro-N-(2-sulfanylethyl)pyridine-3-carboxamide
CID 170601971

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide (CID 129206718) is N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide is O=C(NCC[C@]1(O)CO[C@H](CNC(=O)c2cccnc2Cl)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide?
The InChIKey is NDHWUXCOMYEMRO-QINHECLXSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c21-17-14(7-4-9-22-17)19(27)24-11-15-16(25)20(28,12-29-15)8-10-23-18(26)13-5-2-1-3-6-13/h1-7,9,15-16,25,28H,8,10-12H2,(H,23,26)(H,24,27)/t15-,16-,20+/m1/s1.
What are the key properties of N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide?
N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide has a molecular weight of 419.87 g/mol, XLogP of 0.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 129206718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).