(3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide

C15H22N4O3S — CID 46878028

IUPAC(3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide
SMILESNC(=O)[C@H]1CS[C@@H]2C[C@]3(CCCN3C(=O)C3CCCN3)C(=O)N12
InChIInChI=1S/C15H22N4O3S/c16-12(20)10-8-23-11-7-15(14(22)19(10)11)4-2-6-18(15)13(21)9-3-1-5-17-9/h9-11,17H,1-8H2,(H2,16,20)/t9?,10-,11-,15-/m1/s1
InChIKeySFJWAHQNPHLXCN-QHYCEWOWSA-N
MW338.43 g/mol
LogP-0.74
Rot. Bonds2

About (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide

(3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide (PubChem CID 46878028) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide.

Molecular Properties

Compound Name(3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide
PubChem CID46878028
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name(3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide
SMILESNC(=O)[C@H]1CS[C@@H]2C[C@]3(CCCN3C(=O)C3CCCN3)C(=O)N12
InChIInChI=1S/C15H22N4O3S/c16-12(20)10-8-23-11-7-15(14(22)19(10)11)4-2-6-18(15)13(21)9-3-1-5-17-9/h9-11,17H,1-8H2,(H2,16,20)/t9?,10-,11-,15-/m1/s1
InChIKeySFJWAHQNPHLXCN-QHYCEWOWSA-N
XLogP-0.74
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide?
The IUPAC name of (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide (CID 46878028) is (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide.
What is the SMILES notation for (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide?
The canonical SMILES for (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide is NC(=O)[C@H]1CS[C@@H]2C[C@]3(CCCN3C(=O)C3CCCN3)C(=O)N12.
What is the InChIKey of (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide?
The InChIKey is SFJWAHQNPHLXCN-QHYCEWOWSA-N. The full InChI is InChI=1S/C15H22N4O3S/c16-12(20)10-8-23-11-7-15(14(22)19(10)11)4-2-6-18(15)13(21)9-3-1-5-17-9/h9-11,17H,1-8H2,(H2,16,20)/t9?,10-,11-,15-/m1/s1.
What are the key properties of (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide?
(3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide has a molecular weight of 338.43 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7aR)-5-oxo-1'-(pyrrolidine-2-carbonyl)spiro[2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-6,2'-pyrrolidine]-3-carboxamide is sourced from PubChem (CID 46878028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).