[(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

C16H20N4O2S — CID 97369230

IUPAC[(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1C[C@@H]2C[C@@H](c3nccs3)O[C@@H]2C1
InChIInChI=1S/C16H20N4O2S/c1-3-20-12(6-10(2)18-20)16(21)19-8-11-7-13(22-14(11)9-19)15-17-4-5-23-15/h4-6,11,13-14H,3,7-9H2,1-2H3/t11-,13-,14+/m0/s1
InChIKeyPFTGDVURMYRFFX-FPMFFAJLSA-N
MW332.43 g/mol
LogP2.27
Rot. Bonds3

About [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

[(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 97369230) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID97369230
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name[(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1C[C@@H]2C[C@@H](c3nccs3)O[C@@H]2C1
InChIInChI=1S/C16H20N4O2S/c1-3-20-12(6-10(2)18-20)16(21)19-8-11-7-13(22-14(11)9-19)15-17-4-5-23-15/h4-6,11,13-14H,3,7-9H2,1-2H3/t11-,13-,14+/m0/s1
InChIKeyPFTGDVURMYRFFX-FPMFFAJLSA-N
XLogP2.27
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(2S,3aS,6aS)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 97369254
[(2R,3aS,7aR)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 97367356
aziridin-1-yl-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 127002241
(3-amino-4-methylpyrrolidin-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 103575707
(3-amino-5-methylpiperidin-1-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 79994530
N-[[(3S,3aR,6aR)-5-(2-ethyl-5-methylpyrazole-3-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]methanesulfonamide
CID 124790047
(3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 133139636
2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]acetic acid
CID 79615523
(2-ethyl-5-methylpyrazol-3-yl)-(3-methylpiperazin-1-yl)methanone
CID 66121470
[2-(bromomethyl)morpholin-4-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 81210351
(2-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72890885
2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 136556527

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 97369230) is [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCn1nc(C)cc1C(=O)N1C[C@@H]2C[C@@H](c3nccs3)O[C@@H]2C1.
What is the InChIKey of [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is PFTGDVURMYRFFX-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-3-20-12(6-10(2)18-20)16(21)19-8-11-7-13(22-14(11)9-19)15-17-4-5-23-15/h4-6,11,13-14H,3,7-9H2,1-2H3/t11-,13-,14+/m0/s1.
What are the key properties of [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
[(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 332.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,6aS)-2-(1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 97369230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).