2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide

C33H40N4O4 — CID 58657930

IUPAC2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(-c2ccc(C#N)cc2)oc1C(=O)NCCCCN1CCC(c2ccc3c(c2OCCO)CCCC3)CC1
InChIInChI=1S/C33H40N4O4/c1-23-30(41-33(36-23)27-10-8-24(22-34)9-11-27)32(39)35-16-4-5-17-37-18-14-26(15-19-37)29-13-12-25-6-2-3-7-28(25)31(29)40-21-20-38/h8-13,26,38H,2-7,14-21H2,1H3,(H,35,39)
InChIKeyRGCXWXDBDSTCOV-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.16
Rot. Bonds11

About 2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide

2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 58657930) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID58657930
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Name2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(-c2ccc(C#N)cc2)oc1C(=O)NCCCCN1CCC(c2ccc3c(c2OCCO)CCCC3)CC1
InChIInChI=1S/C33H40N4O4/c1-23-30(41-33(36-23)27-10-8-24(22-34)9-11-27)32(39)35-16-4-5-17-37-18-14-26(15-19-37)29-13-12-25-6-2-3-7-28(25)31(29)40-21-20-38/h8-13,26,38H,2-7,14-21H2,1H3,(H,35,39)
InChIKeyRGCXWXDBDSTCOV-UHFFFAOYSA-N
XLogP5.16
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide (CID 58657930) is 2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1nc(-c2ccc(C#N)cc2)oc1C(=O)NCCCCN1CCC(c2ccc3c(c2OCCO)CCCC3)CC1.
What is the InChIKey of 2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is RGCXWXDBDSTCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-23-30(41-33(36-23)27-10-8-24(22-34)9-11-27)32(39)35-16-4-5-17-37-18-14-26(15-19-37)29-13-12-25-6-2-3-7-28(25)31(29)40-21-20-38/h8-13,26,38H,2-7,14-21H2,1H3,(H,35,39).
What are the key properties of 2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide?
2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 556.71 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 58657930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).