N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide

C19H24N4O3S — CID 172659521

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)N[C@H]1C[C@H]2CN(C(=O)Cc3ccsc3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C19H24N4O3S/c1-22-11-20-7-16(22)19(26)21-15-5-13-8-23(9-14(13)6-17(15)24)18(25)4-12-2-3-27-10-12/h2-3,7,10-11,13-15,17,24H,4-6,8-9H2,1H3,(H,21,26)/t13-,14+,15-,17-/m0/s1
InChIKeyAWDGRHPVTFJZAA-IVSAIRAKSA-N
MW388.49 g/mol
LogP1.05
Rot. Bonds4

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide (PubChem CID 172659521) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide
PubChem CID172659521
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)N[C@H]1C[C@H]2CN(C(=O)Cc3ccsc3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C19H24N4O3S/c1-22-11-20-7-16(22)19(26)21-15-5-13-8-23(9-14(13)6-17(15)24)18(25)4-12-2-3-27-10-12/h2-3,7,10-11,13-15,17,24H,4-6,8-9H2,1H3,(H,21,26)/t13-,14+,15-,17-/m0/s1
InChIKeyAWDGRHPVTFJZAA-IVSAIRAKSA-N
XLogP1.05
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide with MolForge

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Related Compounds

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-[4-(methoxymethyl)triazol-1-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-thiophen-3-ylethanone
CID 175641221
1-[5-(diethylaminomethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-thiophen-3-ylethanone
CID 131661826
1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-2-thiophen-3-ylethanone
CID 135112971
1-[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 91792162
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(5-pyridin-3-ylpentanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172672577
1-[(3S)-3-hydroxypiperidin-1-yl]-2-thiophen-3-ylethanone
CID 71649381
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
CID 172656998
N-[2-(bromomethyl)cyclopentyl]-3-methylimidazole-4-carboxamide
CID 106366597
4-(2-thiophen-3-ylacetyl)piperazine-1-sulfonamide
CID 61129944
1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-(3-piperazin-1-ylazetidin-1-yl)-2-thiophen-3-ylethanone
CID 66202821
1-[(3R)-3-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 81427853

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide (CID 172659521) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)N[C@H]1C[C@H]2CN(C(=O)Cc3ccsc3)C[C@H]2C[C@@H]1O.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is AWDGRHPVTFJZAA-IVSAIRAKSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-22-11-20-7-16(22)19(26)21-15-5-13-8-23(9-14(13)6-17(15)24)18(25)4-12-2-3-27-10-12/h2-3,7,10-11,13-15,17,24H,4-6,8-9H2,1H3,(H,21,26)/t13-,14+,15-,17-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 388.49 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 172659521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).