N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide

C22H27ClN4O4 — CID 54638528

IUPACN-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1
InChIInChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20-/m1/s1
InChIKeyJTIOTWTUDVMQPE-HSALFYBXSA-N
MW446.94 g/mol
LogP2.51
Rot. Bonds8

About N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide

N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide (PubChem CID 54638528) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
PubChem CID54638528
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC NameN-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1
InChIInChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20-/m1/s1
InChIKeyJTIOTWTUDVMQPE-HSALFYBXSA-N
XLogP2.51
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54642292
3,5-dichloro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]ethyl]benzamide
CID 54640857
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642319
N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54645330
N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54645333
N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54645326
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643188
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-3-carboxamide
CID 54642006
N-[(2R,3R,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54640109
N-[2-[(2S,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide
CID 54642216

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide (CID 54638528) is N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide is O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1.
What is the InChIKey of N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
The InChIKey is JTIOTWTUDVMQPE-HSALFYBXSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c23-15-4-6-16(7-5-15)26-22(30)27-19-9-8-18(31-20(19)14-28)10-12-25-21(29)13-17-3-1-2-11-24-17/h1-7,11,18-20,28H,8-10,12-14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20-/m1/s1.
What are the key properties of N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide has a molecular weight of 446.94 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 54638528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).