[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone

C18H21N3O3S2 — CID 146570881

IUPAC[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)c2cnc(N3CCN4CCCC4C3)s2)c1
InChIInChI=1S/C18H21N3O3S2/c1-26(23,24)15-6-2-4-13(10-15)17(22)16-11-19-18(25-16)21-9-8-20-7-3-5-14(20)12-21/h2,4,6,10-11,14H,3,5,7-9,12H2,1H3
InChIKeyBJVISMQGJPKDNG-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.06
Rot. Bonds4

About [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone

[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 146570881) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID146570881
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)c2cnc(N3CCN4CCCC4C3)s2)c1
InChIInChI=1S/C18H21N3O3S2/c1-26(23,24)15-6-2-4-13(10-15)17(22)16-11-19-18(25-16)21-9-8-20-7-3-5-14(20)12-21/h2,4,6,10-11,14H,3,5,7-9,12H2,1H3
InChIKeyBJVISMQGJPKDNG-UHFFFAOYSA-N
XLogP2.06
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone with MolForge

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Related Compounds

[2-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146571057
[2-[(2R)-2-methylmorpholin-4-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146571073
[2-[4-benzyl-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146617035
[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146618078
[2-[2-(hydroxymethyl)piperidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146616891
[2-(4-methyl-2-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146616910
methyl 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazole-5-carboxylate
CID 80572590
[2-[(3S)-3-hydroxypiperidin-1-yl]-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 146570846
methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate
CID 80571298
2-(3-piperidin-1-ylpyrrolidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 63168560
[2-[[1-(4-fluorophenyl)cyclobutyl]amino]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 142615585
[2-(4-hydroxy-3-pyrazol-1-ylpiperidin-1-yl)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 146571023

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone (CID 146570881) is [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone is CS(=O)(=O)c1cccc(C(=O)c2cnc(N3CCN4CCCC4C3)s2)c1.
What is the InChIKey of [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is BJVISMQGJPKDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-26(23,24)15-6-2-4-13(10-15)17(22)16-11-19-18(25-16)21-9-8-20-7-3-5-14(20)12-21/h2,4,6,10-11,14H,3,5,7-9,12H2,1H3.
What are the key properties of [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone?
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 391.52 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 146570881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).