(2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C17H24F3N3O4S — CID 155836514

IUPAC(2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@@H]3O[C@H](C(=O)NC(C)C)C[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-9(2)16-15(19)14-6-12-13(20-14)4-5-18(12)7-11-8-21-10(3)17-11;3-2(4,5)1(6)7/h8-9,12-14H,4-7H2,1-3H3,(H,16,19);(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyGUOVPYFGKOIPAL-JKBZPBJLSA-N
MW423.46 g/mol
LogP2.34
Rot. Bonds4

About (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836514) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155836514
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name(2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC[C@@H]3O[C@H](C(=O)NC(C)C)C[C@@H]32)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O2S.C2HF3O2/c1-9(2)16-15(19)14-6-12-13(20-14)4-5-18(12)7-11-8-21-10(3)17-11;3-2(4,5)1(6)7/h8-9,12-14H,4-7H2,1-3H3,(H,16,19);(H,6,7)/t12-,13-,14-;/m0./s1
InChIKeyGUOVPYFGKOIPAL-JKBZPBJLSA-N
XLogP2.34
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155836514) is (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC[C@@H]3O[C@H](C(=O)NC(C)C)C[C@@H]32)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GUOVPYFGKOIPAL-JKBZPBJLSA-N. The full InChI is InChI=1S/C15H23N3O2S.C2HF3O2/c1-9(2)16-15(19)14-6-12-13(20-14)4-5-18(12)7-11-8-21-10(3)17-11;3-2(4,5)1(6)7/h8-9,12-14H,4-7H2,1-3H3,(H,16,19);(H,6,7)/t12-,13-,14-;/m0./s1.
What are the key properties of (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 423.46 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).