N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C26H36N4O3 — CID 130188056

IUPACN-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESNC1CCC(OCc2cccc(C(NC(=O)c3cc(C4CC4)on3)C3CCNCC3)c2)CC1
InChIInChI=1S/C26H36N4O3/c27-21-6-8-22(9-7-21)32-16-17-2-1-3-20(14-17)25(19-10-12-28-13-11-19)29-26(31)23-15-24(33-30-23)18-4-5-18/h1-3,14-15,18-19,21-22,25,28H,4-13,16,27H2,(H,29,31)
InChIKeyRGWLRHCDZFHBSK-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.81
Rot. Bonds8

About N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 130188056) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID130188056
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC NameN-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESNC1CCC(OCc2cccc(C(NC(=O)c3cc(C4CC4)on3)C3CCNCC3)c2)CC1
InChIInChI=1S/C26H36N4O3/c27-21-6-8-22(9-7-21)32-16-17-2-1-3-20(14-17)25(19-10-12-28-13-11-19)29-26(31)23-15-24(33-30-23)18-4-5-18/h1-3,14-15,18-19,21-22,25,28H,4-13,16,27H2,(H,29,31)
InChIKeyRGWLRHCDZFHBSK-UHFFFAOYSA-N
XLogP3.81
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 130188056) is N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is NC1CCC(OCc2cccc(C(NC(=O)c3cc(C4CC4)on3)C3CCNCC3)c2)CC1.
What is the InChIKey of N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is RGWLRHCDZFHBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c27-21-6-8-22(9-7-21)32-16-17-2-1-3-20(14-17)25(19-10-12-28-13-11-19)29-26(31)23-15-24(33-30-23)18-4-5-18/h1-3,14-15,18-19,21-22,25,28H,4-13,16,27H2,(H,29,31).
What are the key properties of N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-aminocyclohexyl)oxymethyl]phenyl]-piperidin-4-ylmethyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 130188056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).