(1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide

C21H28N4O4 — CID 162626449

IUPAC(1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCc2cc(C)on2)CC[C@H]1NC(=O)NCc1ccccc1
InChIInChI=1S/C21H28N4O4/c1-14-10-17(25-29-14)13-22-20(26)16-8-9-18(19(11-16)28-2)24-21(27)23-12-15-6-4-3-5-7-15/h3-7,10,16,18-19H,8-9,11-13H2,1-2H3,(H,22,26)(H2,23,24,27)/t16-,18+,19+/m0/s1
InChIKeySVKFGSJQLYYGGF-QXAKKESOSA-N
MW400.48 g/mol
LogP2.28
Rot. Bonds7

About (1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide

(1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 162626449) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID162626449
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name(1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCO[C@@H]1C[C@@H](C(=O)NCc2cc(C)on2)CC[C@H]1NC(=O)NCc1ccccc1
InChIInChI=1S/C21H28N4O4/c1-14-10-17(25-29-14)13-22-20(26)16-8-9-18(19(11-16)28-2)24-21(27)23-12-15-6-4-3-5-7-15/h3-7,10,16,18-19H,8-9,11-13H2,1-2H3,(H,22,26)(H2,23,24,27)/t16-,18+,19+/m0/s1
InChIKeySVKFGSJQLYYGGF-QXAKKESOSA-N
XLogP2.28
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783676
3-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783675
2-fluoro-N-[(1R,2R,4S)-2-methoxy-4-(pyridin-4-ylmethylcarbamoyl)cyclohexyl]benzamide
CID 155500637
formic acid;(1S,3S,4S)-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-[[2-(2-oxo-1-pyridinyl)acetyl]amino]cyclohexane-1-carboxamide
CID 155972962
N-benzyl-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide
CID 90511383
N-[(1R,2R,4S)-2-methoxy-4-(pyridin-3-ylmethylcarbamoyl)cyclohexyl]-2H-triazole-4-carboxamide
CID 162637213
N-benzyl-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide
CID 83286879
N-benzyl-1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 110625854
(3R)-N-benzyl-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide
CID 97478212
(1S,3R,4R)-3-amino-N-[(3-hydroxyphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155500098
4-[[[(1R,2R)-2-methoxycyclopentyl]carbamoylamino]methyl]benzoic acid
CID 122016522
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76923479

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide (CID 162626449) is (1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide is CO[C@@H]1C[C@@H](C(=O)NCc2cc(C)on2)CC[C@H]1NC(=O)NCc1ccccc1.
What is the InChIKey of (1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is SVKFGSJQLYYGGF-QXAKKESOSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14-10-17(25-29-14)13-22-20(26)16-8-9-18(19(11-16)28-2)24-21(27)23-12-15-6-4-3-5-7-15/h3-7,10,16,18-19H,8-9,11-13H2,1-2H3,(H,22,26)(H2,23,24,27)/t16-,18+,19+/m0/s1.
What are the key properties of (1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide?
(1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-4-(benzylcarbamoylamino)-3-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 162626449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).