benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate

C28H34N4O3 — CID 123519044

IUPACbenzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate
SMILESO=C(N[C@@H]1CCCC[C@H]1N(c1ccc(-c2ncco2)cc1)[C@H]1CCCNC1)OCc1ccccc1
InChIInChI=1S/C28H34N4O3/c33-28(35-20-21-7-2-1-3-8-21)31-25-10-4-5-11-26(25)32(24-9-6-16-29-19-24)23-14-12-22(13-15-23)27-30-17-18-34-27/h1-3,7-8,12-15,17-18,24-26,29H,4-6,9-11,16,19-20H2,(H,31,33)/t24-,25+,26+/m0/s1
InChIKeyHFKVEFYOFMBOIO-JIMJEQGWSA-N
MW474.61 g/mol
LogP5.14
Rot. Bonds7

About benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate

benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate (PubChem CID 123519044) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate
PubChem CID123519044
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Namebenzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate
SMILESO=C(N[C@@H]1CCCC[C@H]1N(c1ccc(-c2ncco2)cc1)[C@H]1CCCNC1)OCc1ccccc1
InChIInChI=1S/C28H34N4O3/c33-28(35-20-21-7-2-1-3-8-21)31-25-10-4-5-11-26(25)32(24-9-6-16-29-19-24)23-14-12-22(13-15-23)27-30-17-18-34-27/h1-3,7-8,12-15,17-18,24-26,29H,4-6,9-11,16,19-20H2,(H,31,33)/t24-,25+,26+/m0/s1
InChIKeyHFKVEFYOFMBOIO-JIMJEQGWSA-N
XLogP5.14
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate (CID 123519044) is benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate is O=C(N[C@@H]1CCCC[C@H]1N(c1ccc(-c2ncco2)cc1)[C@H]1CCCNC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate?
The InChIKey is HFKVEFYOFMBOIO-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H34N4O3/c33-28(35-20-21-7-2-1-3-8-21)31-25-10-4-5-11-26(25)32(24-9-6-16-29-19-24)23-14-12-22(13-15-23)27-30-17-18-34-27/h1-3,7-8,12-15,17-18,24-26,29H,4-6,9-11,16,19-20H2,(H,31,33)/t24-,25+,26+/m0/s1.
What are the key properties of benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate?
benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate has a molecular weight of 474.61 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2R)-2-[4-(1,3-oxazol-2-yl)-N-[(3S)-piperidin-3-yl]anilino]cyclohexyl]carbamate is sourced from PubChem (CID 123519044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).