4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

C23H26N6OS2 — CID 66671155

IUPAC4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1nc2cc([C@@]34C[C@H]3CN(CCCSc3nnc(-c5ocnc5C)n3C)C4)ccc2s1
InChIInChI=1S/C23H26N6OS2/c1-14-20(30-13-24-14)21-26-27-22(28(21)3)31-8-4-7-29-11-17-10-23(17,12-29)16-5-6-19-18(9-16)25-15(2)32-19/h5-6,9,13,17H,4,7-8,10-12H2,1-3H3/t17-,23-/m0/s1
InChIKeyUAOBDKREOZMZJQ-SBUREZEXSA-N
MW466.64 g/mol
LogP4.45
Rot. Bonds7

About 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole

4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (PubChem CID 66671155) has the molecular formula C23H26N6OS2 and a molecular weight of 466.64 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
PubChem CID66671155
Molecular FormulaC23H26N6OS2
Molecular Weight466.64 g/mol
Exact Mass466.16
IUPAC Name4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
SMILESCc1nc2cc([C@@]34C[C@H]3CN(CCCSc3nnc(-c5ocnc5C)n3C)C4)ccc2s1
InChIInChI=1S/C23H26N6OS2/c1-14-20(30-13-24-14)21-26-27-22(28(21)3)31-8-4-7-29-11-17-10-23(17,12-29)16-5-6-19-18(9-16)25-15(2)32-19/h5-6,9,13,17H,4,7-8,10-12H2,1-3H3/t17-,23-/m0/s1
InChIKeyUAOBDKREOZMZJQ-SBUREZEXSA-N
XLogP4.45
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole with MolForge

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Launch Full Analysis

Related Compounds

Pentafluoro-[4-[3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-lambda6-sulfane
CID 11996303
4-Methyl-5-[4-methyl-5-[3-(2-methyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 11568714
5-[5-[3-(2-Ethyl-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-7-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
CID 11576387
5-[5-[3-(2-Ethyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepin-8-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
CID 44454418
4-Methyl-5-[4-methyl-5-[3-(2-methyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepin-8-yl)propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 44454420
pentafluoro-[4-[(1S,5R)-3-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-lambda6-sulfane
CID 11848421
5-[5-[3-[(1R,5S)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
CID 57571760
5-[5-[3-[(5S)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
CID 58900166
5-[5-[3-[(1S,5R)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
CID 66671045
5-[5-[3-[1-[3-Fluoro-4-(pyrrol-1-ylmethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
CID 68164804
5-[5-[3-[(1S,5S)-1-[3-fluoro-4-(pyrrol-1-ylmethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
CID 69369648
4-methyl-5-[4-methyl-5-[3-[(1S,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 11155552

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole (CID 66671155) is 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is Cc1nc2cc([C@@]34C[C@H]3CN(CCCSc3nnc(-c5ocnc5C)n3C)C4)ccc2s1.
What is the InChIKey of 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
The InChIKey is UAOBDKREOZMZJQ-SBUREZEXSA-N. The full InChI is InChI=1S/C23H26N6OS2/c1-14-20(30-13-24-14)21-26-27-22(28(21)3)31-8-4-7-29-11-17-10-23(17,12-29)16-5-6-19-18(9-16)25-15(2)32-19/h5-6,9,13,17H,4,7-8,10-12H2,1-3H3/t17-,23-/m0/s1.
What are the key properties of 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole?
4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole has a molecular weight of 466.64 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-methyl-5-[3-[(1R,5R)-1-(2-methyl-1,3-benzothiazol-5-yl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole is sourced from PubChem (CID 66671155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).