[(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone

C21H32N2O3 — CID 124909795

IUPAC[(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone
SMILESCO[C@@H]1CCC[C@H](C(=O)N2CCC(c3onc4c3C[C@@H](C)CC4)CC2)C1
InChIInChI=1S/C21H32N2O3/c1-14-6-7-19-18(12-14)20(26-22-19)15-8-10-23(11-9-15)21(24)16-4-3-5-17(13-16)25-2/h14-17H,3-13H2,1-2H3/t14-,16-,17+/m0/s1
InChIKeyMHGSFUAYPNOSCY-BHYGNILZSA-N
MW360.50 g/mol
LogP3.71
Rot. Bonds3

About [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone

[(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone (PubChem CID 124909795) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone
PubChem CID124909795
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name[(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone
SMILESCO[C@@H]1CCC[C@H](C(=O)N2CCC(c3onc4c3C[C@@H](C)CC4)CC2)C1
InChIInChI=1S/C21H32N2O3/c1-14-6-7-19-18(12-14)20(26-22-19)15-8-10-23(11-9-15)21(24)16-4-3-5-17(13-16)25-2/h14-17H,3-13H2,1-2H3/t14-,16-,17+/m0/s1
InChIKeyMHGSFUAYPNOSCY-BHYGNILZSA-N
XLogP3.71
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-1-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]ethanone
CID 95852135
(4R)-4-[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 51593241
2-(2-fluorophenyl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 110233569
4-methyl-N-[2-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,2,5-oxadiazole-3-carboxamide
CID 110233591
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 110233596
7-(cyclobutanecarbonyl)-2-[(3R)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090461
7-(cyclobutanecarbonyl)-2-[(3S)-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]pyrrolidin-3-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136899439
[4-[4-(difluoromethyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-[(1S,3S)-3-methoxycyclohexyl]methanone
CID 95849959
5-methyl-3-piperidin-3-yl-4,5,6,7-tetrahydro-2,1-benzoxazole
CID 83849587
3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,2-oxazole-5-carboxamide
CID 92584339
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
[4-(5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone
CID 110233544

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone (CID 124909795) is [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone is CO[C@@H]1CCC[C@H](C(=O)N2CCC(c3onc4c3C[C@@H](C)CC4)CC2)C1.
What is the InChIKey of [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is MHGSFUAYPNOSCY-BHYGNILZSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-14-6-7-19-18(12-14)20(26-22-19)15-8-10-23(11-9-15)21(24)16-4-3-5-17(13-16)25-2/h14-17H,3-13H2,1-2H3/t14-,16-,17+/m0/s1.
What are the key properties of [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone?
[(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 360.50 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-methoxycyclohexyl]-[4-[(5S)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 124909795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).