5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane

C42H54N4O4S — CID 145099162

IUPAC5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane
SMILESCC.CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(C5CCCCC5)cc4)cn3)cc2)C(=O)N2CC(C=O)C2)s1.COC
InChIInChI=1S/C38H42N4O3S.C2H6O.C2H6/c1-38(2,3)34-18-17-33(46-34)36(44)41-32(37(45)42-22-26(23-42)24-43)19-25-9-11-30(12-10-25)35-39-20-31(21-40-35)29-15-13-28(14-16-29)27-7-5-4-6-8-27;1-3-2;1-2/h9-18,20-21,24,26-27,32H,4-8,19,22-23H2,1-3H3,(H,41,44);1-2H3;1-2H3
InChIKeyJSXMHHRFYIOZIK-UHFFFAOYSA-N
MW710.99 g/mol
LogP8.50
Rot. Bonds9

About 5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane

5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane (PubChem CID 145099162) has the molecular formula C42H54N4O4S and a molecular weight of 710.99 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane.

Molecular Properties

Compound Name5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane
PubChem CID145099162
Molecular FormulaC42H54N4O4S
Molecular Weight710.99 g/mol
Exact Mass710.39
IUPAC Name5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane
SMILESCC.CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(C5CCCCC5)cc4)cn3)cc2)C(=O)N2CC(C=O)C2)s1.COC
InChIInChI=1S/C38H42N4O3S.C2H6O.C2H6/c1-38(2,3)34-18-17-33(46-34)36(44)41-32(37(45)42-22-26(23-42)24-43)19-25-9-11-30(12-10-25)35-39-20-31(21-40-35)29-15-13-28(14-16-29)27-7-5-4-6-8-27;1-3-2;1-2/h9-18,20-21,24,26-27,32H,4-8,19,22-23H2,1-3H3,(H,41,44);1-2H3;1-2H3
InChIKeyJSXMHHRFYIOZIK-UHFFFAOYSA-N
XLogP8.50
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.99
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane?
The IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane (CID 145099162) is 5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane.
What is the SMILES notation for 5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane?
The canonical SMILES for 5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane is CC.CC(C)(C)c1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(C5CCCCC5)cc4)cn3)cc2)C(=O)N2CC(C=O)C2)s1.COC.
What is the InChIKey of 5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane?
The InChIKey is JSXMHHRFYIOZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O3S.C2H6O.C2H6/c1-38(2,3)34-18-17-33(46-34)36(44)41-32(37(45)42-22-26(23-42)24-43)19-25-9-11-30(12-10-25)35-39-20-31(21-40-35)29-15-13-28(14-16-29)27-7-5-4-6-8-27;1-3-2;1-2/h9-18,20-21,24,26-27,32H,4-8,19,22-23H2,1-3H3,(H,41,44);1-2H3;1-2H3.
What are the key properties of 5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane?
5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane has a molecular weight of 710.99 g/mol, XLogP of 8.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-1-(3-formylazetidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide;ethane;methoxymethane is sourced from PubChem (CID 145099162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).