[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone

C32H37N3O3S — CID 130215203

IUPAC[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone
SMILESCc1ccc(OCc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)O4)cc2C)c(-c2csc(N3CC4CC[C@H](C4)C3)n2)c1
InChIInChI=1S/C32H37N3O3S/c1-20-3-10-30(28(11-20)29-19-39-32(33-29)35-14-22-4-5-23(13-22)15-35)37-18-25-7-6-24(12-21(25)2)31(36)34-16-26-8-9-27(17-34)38-26/h3,6-7,10-12,19,22-23,26-27H,4-5,8-9,13-18H2,1-2H3/t22-,23?,26-,27+/m1/s1
InChIKeyLKFLFDFALMMTQK-SDYIAKEESA-N
MW543.73 g/mol
LogP6.25
Rot. Bonds6

About [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone

[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 130215203) has the molecular formula C32H37N3O3S and a molecular weight of 543.73 g/mol. Its IUPAC name is [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

Compound Name[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone
PubChem CID130215203
Molecular FormulaC32H37N3O3S
Molecular Weight543.73 g/mol
Exact Mass543.26
IUPAC Name[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone
SMILESCc1ccc(OCc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)O4)cc2C)c(-c2csc(N3CC4CC[C@H](C4)C3)n2)c1
InChIInChI=1S/C32H37N3O3S/c1-20-3-10-30(28(11-20)29-19-39-32(33-29)35-14-22-4-5-23(13-22)15-35)37-18-25-7-6-24(12-21(25)2)31(36)34-16-26-8-9-27(17-34)38-26/h3,6-7,10-12,19,22-23,26-27H,4-5,8-9,13-18H2,1-2H3/t22-,23?,26-,27+/m1/s1
InChIKeyLKFLFDFALMMTQK-SDYIAKEESA-N
XLogP6.25
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone?
The IUPAC name of [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone (CID 130215203) is [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone.
What is the SMILES notation for [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone?
The canonical SMILES for [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone is Cc1ccc(OCc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)O4)cc2C)c(-c2csc(N3CC4CC[C@H](C4)C3)n2)c1.
What is the InChIKey of [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone?
The InChIKey is LKFLFDFALMMTQK-SDYIAKEESA-N. The full InChI is InChI=1S/C32H37N3O3S/c1-20-3-10-30(28(11-20)29-19-39-32(33-29)35-14-22-4-5-23(13-22)15-35)37-18-25-7-6-24(12-21(25)2)31(36)34-16-26-8-9-27(17-34)38-26/h3,6-7,10-12,19,22-23,26-27H,4-5,8-9,13-18H2,1-2H3/t22-,23?,26-,27+/m1/s1.
What are the key properties of [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone?
[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 543.73 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 130215203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).