N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C18H26N2O2S — CID 172661879

IUPACN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCSc1cccc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C18H26N2O2S/c1-12(21)19-17-7-14-10-20(11-15(14)8-18(17)22)9-13-4-3-5-16(6-13)23-2/h3-6,14-15,17-18,22H,7-11H2,1-2H3,(H,19,21)/t14-,15+,17-,18-/m1/s1
InChIKeyHCAHSECLDYIGEQ-CYGHRXIMSA-N
MW334.49 g/mol
LogP2.12
Rot. Bonds4

About N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172661879) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172661879
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCSc1cccc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C18H26N2O2S/c1-12(21)19-17-7-14-10-20(11-15(14)8-18(17)22)9-13-4-3-5-16(6-13)23-2/h3-6,14-15,17-18,22H,7-11H2,1-2H3,(H,19,21)/t14-,15+,17-,18-/m1/s1
InChIKeyHCAHSECLDYIGEQ-CYGHRXIMSA-N
XLogP2.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Related Compounds

N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669929
2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid
CID 172657166
N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662093
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(3-methoxyphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide;formic acid
CID 172911696
N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172668333
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-phenylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methylsulfanylbenzamide
CID 172660594
N-[(3aS,5R,6R,7aR)-2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172668222
3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
CID 164557618
N-[(3aS,5R,6R,7aR)-2-[[1-(4-butylphenyl)pyrazol-4-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172667707
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 175643354
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(pyridin-3-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(3-chlorophenyl)acetamide
CID 172655295
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134708803

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172661879) is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CSc1cccc(CN2C[C@H]3C[C@@H](NC(C)=O)[C@H](O)C[C@H]3C2)c1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is HCAHSECLDYIGEQ-CYGHRXIMSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-12(21)19-17-7-14-10-20(11-15(14)8-18(17)22)9-13-4-3-5-16(6-13)23-2/h3-6,14-15,17-18,22H,7-11H2,1-2H3,(H,19,21)/t14-,15+,17-,18-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 334.49 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172661879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).