4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one

C30H34N4O3S — CID 130214628

IUPAC4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one
SMILESCc1ccc(OCc2ccc(C(=O)N3CCNC(=O)C3)cc2C)c(-c2csc(N3CC4CCC(C4)C3)n2)c1
InChIInChI=1S/C30H34N4O3S/c1-19-3-8-27(25(11-19)26-18-38-30(32-26)34-14-21-4-5-22(13-21)15-34)37-17-24-7-6-23(12-20(24)2)29(36)33-10-9-31-28(35)16-33/h3,6-8,11-12,18,21-22H,4-5,9-10,13-17H2,1-2H3,(H,31,35)
InChIKeyUPDKLHNZPQOZII-UHFFFAOYSA-N
MW530.69 g/mol
LogP4.81
Rot. Bonds6

About 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one

4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one (PubChem CID 130214628) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one
PubChem CID130214628
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Name4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one
SMILESCc1ccc(OCc2ccc(C(=O)N3CCNC(=O)C3)cc2C)c(-c2csc(N3CC4CCC(C4)C3)n2)c1
InChIInChI=1S/C30H34N4O3S/c1-19-3-8-27(25(11-19)26-18-38-30(32-26)34-14-21-4-5-22(13-21)15-34)37-17-24-7-6-23(12-20(24)2)29(36)33-10-9-31-28(35)16-33/h3,6-8,11-12,18,21-22H,4-5,9-10,13-17H2,1-2H3,(H,31,35)
InChIKeyUPDKLHNZPQOZII-UHFFFAOYSA-N
XLogP4.81
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one?
The IUPAC name of 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one (CID 130214628) is 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one?
The canonical SMILES for 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one is Cc1ccc(OCc2ccc(C(=O)N3CCNC(=O)C3)cc2C)c(-c2csc(N3CC4CCC(C4)C3)n2)c1.
What is the InChIKey of 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one?
The InChIKey is UPDKLHNZPQOZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-19-3-8-27(25(11-19)26-18-38-30(32-26)34-14-21-4-5-22(13-21)15-34)37-17-24-7-6-23(12-20(24)2)29(36)33-10-9-31-28(35)16-33/h3,6-8,11-12,18,21-22H,4-5,9-10,13-17H2,1-2H3,(H,31,35).
What are the key properties of 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one?
4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one has a molecular weight of 530.69 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[2-(3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylbenzoyl]piperazin-2-one is sourced from PubChem (CID 130214628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).