N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide

C21H25ClN4O4 — CID 54642006

IUPACN-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O4/c22-15-3-5-16(6-4-15)25-21(29)24-11-9-17-7-8-18(19(13-27)30-17)26-20(28)14-2-1-10-23-12-14/h1-6,10,12,17-19,27H,7-9,11,13H2,(H,26,28)(H2,24,25,29)/t17-,18+,19-/m0/s1
InChIKeyWMVSASBZASSCOR-OTWHNJEPSA-N
MW432.91 g/mol
LogP2.59
Rot. Bonds7

About N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide

N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide (PubChem CID 54642006) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
PubChem CID54642006
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC NameN-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O4/c22-15-3-5-16(6-4-15)25-21(29)24-11-9-17-7-8-18(19(13-27)30-17)26-20(28)14-2-1-10-23-12-14/h1-6,10,12,17-19,27H,7-9,11,13H2,(H,26,28)(H2,24,25,29)/t17-,18+,19-/m0/s1
InChIKeyWMVSASBZASSCOR-OTWHNJEPSA-N
XLogP2.59
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640111
N-[(2R,3R,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640109
N-[(2S,3R,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640425
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54642832
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54638528
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642319
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 54643974
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]pyridine-3-carboxamide
CID 54643969
N-[(2R,3R,6R)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54644034
N-[(2S,3R,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54639323

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide (CID 54642006) is N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide is O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
The InChIKey is WMVSASBZASSCOR-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c22-15-3-5-16(6-4-15)25-21(29)24-11-9-17-7-8-18(19(13-27)30-17)26-20(28)14-2-1-10-23-12-14/h1-6,10,12,17-19,27H,7-9,11,13H2,(H,26,28)(H2,24,25,29)/t17-,18+,19-/m0/s1.
What are the key properties of N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide?
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide has a molecular weight of 432.91 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54642006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).