N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide

C22H32ClN3O4 — CID 54643984

IUPACN-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO
InChIInChI=1S/C22H32ClN3O4/c23-16-7-4-8-17(13-16)25-22(29)26-19-10-9-18(30-20(19)14-27)11-12-24-21(28)15-5-2-1-3-6-15/h4,7-8,13,15,18-20,27H,1-3,5-6,9-12,14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20-/m0/s1
InChIKeyOMZADXYEQUCDQV-ZCNNSNEGSA-N
MW437.97 g/mol
LogP3.46
Rot. Bonds7

About N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide

N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 54643984) has the molecular formula C22H32ClN3O4 and a molecular weight of 437.97 g/mol. Its IUPAC name is N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
PubChem CID54643984
Molecular FormulaC22H32ClN3O4
Molecular Weight437.97 g/mol
Exact Mass437.21
IUPAC NameN-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO
InChIInChI=1S/C22H32ClN3O4/c23-16-7-4-8-17(13-16)25-22(29)26-19-10-9-18(30-20(19)14-27)11-12-24-21(28)15-5-2-1-3-6-15/h4,7-8,13,15,18-20,27H,1-3,5-6,9-12,14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20-/m0/s1
InChIKeyOMZADXYEQUCDQV-ZCNNSNEGSA-N
XLogP3.46
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645760
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645284
N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54640238
N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54644991
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54643277
N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54644635
1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea
CID 54638549
N-[(2R,3R,6S)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54639842
N-[(2S,3S,6S)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-2-carboxamide
CID 54639841
N-[(2R,3R,6R)-6-[2-(cyclopentanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54645634

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide (CID 54643984) is N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide is O=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO.
What is the InChIKey of N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is OMZADXYEQUCDQV-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H32ClN3O4/c23-16-7-4-8-17(13-16)25-22(29)26-19-10-9-18(30-20(19)14-27)11-12-24-21(28)15-5-2-1-3-6-15/h4,7-8,13,15,18-20,27H,1-3,5-6,9-12,14H2,(H,24,28)(H2,25,26,29)/t18-,19+,20-/m0/s1.
What are the key properties of N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide?
N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 437.97 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 54643984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).