(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C20H23FN4O2S — CID 56857248

IUPAC(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)CN2C1=O
InChIInChI=1S/C20H23FN4O2S/c1-2-3-15-20(27)25-10-14(8-17(25)19(26)24-15)22-9-18-23-16(11-28-18)12-4-6-13(21)7-5-12/h4-7,11,14-15,17,22H,2-3,8-10H2,1H3,(H,24,26)/t14-,15-,17-/m0/s1
InChIKeyTWRFPGSADDNMCU-ZOBUZTSGSA-N
MW402.50 g/mol
LogP2.31
Rot. Bonds6

About (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56857248) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56857248
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)CN2C1=O
InChIInChI=1S/C20H23FN4O2S/c1-2-3-15-20(27)25-10-14(8-17(25)19(26)24-15)22-9-18-23-16(11-28-18)12-4-6-13(21)7-5-12/h4-7,11,14-15,17,22H,2-3,8-10H2,1H3,(H,24,26)/t14-,15-,17-/m0/s1
InChIKeyTWRFPGSADDNMCU-ZOBUZTSGSA-N
XLogP2.31
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

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CID 21926665
[(2S,4S)-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
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N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 155754719
N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl}-3,3-dimethylbutanamide
CID 7518402
N-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-2,2-dimethylpropanamide
CID 7518520
N-(2-(2-(4-fluorophenyl)thiazol-4-yl)ethyl)pivalamide
CID 7522128
N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24790746
2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 24793954
N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide
CID 24817616
2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 24819282
(6S,8aS)-N-[5-(diaminomethylideneamino)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxopentan-2-yl]-4-oxo-2-(3-phenylpropanoyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44380662
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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56857248) is (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3nc(-c4ccc(F)cc4)cs3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is TWRFPGSADDNMCU-ZOBUZTSGSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-2-3-15-20(27)25-10-14(8-17(25)19(26)24-15)22-9-18-23-16(11-28-18)12-4-6-13(21)7-5-12/h4-7,11,14-15,17,22H,2-3,8-10H2,1H3,(H,24,26)/t14-,15-,17-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 402.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56857248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).