1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one

C21H25N5O2S — CID 172672731

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H25N5O2S/c27-18-9-15-11-25(10-14(15)8-17(18)26-13-22-12-23-26)21(28)7-3-6-20-24-16-4-1-2-5-19(16)29-20/h1-2,4-5,12-15,17-18,27H,3,6-11H2/t14-,15+,17-,18-/m1/s1
InChIKeyOXSFOKQELYGTDV-CYGHRXIMSA-N
MW411.53 g/mol
LogP2.68
Rot. Bonds5

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one (PubChem CID 172672731) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
PubChem CID172672731
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
SMILESO=C(CCCc1nc2ccccc2s1)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C21H25N5O2S/c27-18-9-15-11-25(10-14(15)8-17(18)26-13-22-12-23-26)21(28)7-3-6-20-24-16-4-1-2-5-19(16)29-20/h1-2,4-5,12-15,17-18,27H,3,6-11H2/t14-,15+,17-,18-/m1/s1
InChIKeyOXSFOKQELYGTDV-CYGHRXIMSA-N
XLogP2.68
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one with MolForge

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Related Compounds

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(2-chlorophenyl)propan-1-one
CID 172668129
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502992
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
CID 172659630
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 119247708
2-[(2R)-4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 124704903
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one (CID 172672731) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one is O=C(CCCc1nc2ccccc2s1)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one?
The InChIKey is OXSFOKQELYGTDV-CYGHRXIMSA-N. The full InChI is InChI=1S/C21H25N5O2S/c27-18-9-15-11-25(10-14(15)8-17(18)26-13-22-12-23-26)21(28)7-3-6-20-24-16-4-1-2-5-19(16)29-20/h1-2,4-5,12-15,17-18,27H,3,6-11H2/t14-,15+,17-,18-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one has a molecular weight of 411.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one is sourced from PubChem (CID 172672731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).