(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone

C19H23N3OS — CID 154860981

IUPAC(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone
SMILESNC1CCCC2CN(C(=O)c3csc(Cc4ccccc4)n3)CC12
InChIInChI=1S/C19H23N3OS/c20-16-8-4-7-14-10-22(11-15(14)16)19(23)17-12-24-18(21-17)9-13-5-2-1-3-6-13/h1-3,5-6,12,14-16H,4,7-11,20H2
InChIKeyTVJVEZNFUCCJGG-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.93
Rot. Bonds3

About (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone

(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone (PubChem CID 154860981) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone
PubChem CID154860981
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone
SMILESNC1CCCC2CN(C(=O)c3csc(Cc4ccccc4)n3)CC12
InChIInChI=1S/C19H23N3OS/c20-16-8-4-7-14-10-22(11-15(14)16)19(23)17-12-24-18(21-17)9-13-5-2-1-3-6-13/h1-3,5-6,12,14-16H,4,7-11,20H2
InChIKeyTVJVEZNFUCCJGG-UHFFFAOYSA-N
XLogP2.93
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,3aS,6aR)-3-amino-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 154568103
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 133114808
(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133115875
[3-(1-aminoethyl)piperidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119593496
(2-benzyl-1,3-thiazol-4-yl)-(3-pyridin-3-ylazetidin-1-yl)methanone
CID 70751823
(2-benzyl-1,3-thiazol-4-yl)-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
CID 55986034
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 94643513
(3aS,6aR)-2-(2-benzyl-1,3-thiazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683636
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120633481
(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 75403114
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72900431

Frequently Asked Questions

What is the IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone (CID 154860981) is (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone is NC1CCCC2CN(C(=O)c3csc(Cc4ccccc4)n3)CC12.
What is the InChIKey of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone?
The InChIKey is TVJVEZNFUCCJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c20-16-8-4-7-14-10-22(11-15(14)16)19(23)17-12-24-18(21-17)9-13-5-2-1-3-6-13/h1-3,5-6,12,14-16H,4,7-11,20H2.
What are the key properties of (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone?
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone has a molecular weight of 341.48 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(2-benzyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 154860981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).