[(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H20F3N3O3S2 — CID 155848297

IUPAC[(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CCN3C(=O)c2cscn2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3OS2.C2HF3O2/c1-11-2-3-12(22-11)8-18-6-4-15-14(18)5-7-19(15)16(20)13-9-21-10-17-13;3-2(4,5)1(6)7/h2-3,9-10,14-15H,4-8H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyFZBOZKOCBWAUDM-LIOBNPLQSA-N
MW447.50 g/mol
LogP3.64
Rot. Bonds3

About [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155848297) has the molecular formula C18H20F3N3O3S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155848297
Molecular FormulaC18H20F3N3O3S2
Molecular Weight447.50 g/mol
Exact Mass447.09
IUPAC Name[(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CCN3C(=O)c2cscn2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3OS2.C2HF3O2/c1-11-2-3-12(22-11)8-18-6-4-15-14(18)5-7-19(15)16(20)13-9-21-10-17-13;3-2(4,5)1(6)7/h2-3,9-10,14-15H,4-8H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyFZBOZKOCBWAUDM-LIOBNPLQSA-N
XLogP3.64
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(5-Methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone
CID 97369833
[2-[(5-Methylthiophen-2-yl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744179
1,3-Thiazol-4-yl-[8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745455
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 128974460
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 129006478
N-methyl-N-(3-piperidin-1-ylpropyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154886933
[(3aS,6aR)-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823872
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155824780
[(3aS,6aR)-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826632
[(3aR,7aS)-2-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828416
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155829018
2-[(2-Methyl-1,3-thiazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155829092

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155848297) is [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC[C@H]3[C@H]2CCN3C(=O)c2cscn2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FZBOZKOCBWAUDM-LIOBNPLQSA-N. The full InChI is InChI=1S/C16H19N3OS2.C2HF3O2/c1-11-2-3-12(22-11)8-18-6-4-15-14(18)5-7-19(15)16(20)13-9-21-10-17-13;3-2(4,5)1(6)7/h2-3,9-10,14-15H,4-8H2,1H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 447.50 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).