N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide

C17H22N6O3S — CID 172884369

IUPACN-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide
SMILESCC(C)c1nnc(C[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4nccs4)CN23)o1
InChIInChI=1S/C17H22N6O3S/c1-9(2)16-22-21-13(26-16)6-11-7-19-14(24)12-5-10(8-23(11)12)20-15(25)17-18-3-4-27-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,24)(H,20,25)/t10-,11+,12-/m0/s1
InChIKeyPESDYMFLUKXBPQ-TUAOUCFPSA-N
MW390.47 g/mol
LogP0.56
Rot. Bonds5

About N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide

N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide (PubChem CID 172884369) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide
PubChem CID172884369
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC NameN-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide
SMILESCC(C)c1nnc(C[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4nccs4)CN23)o1
InChIInChI=1S/C17H22N6O3S/c1-9(2)16-22-21-13(26-16)6-11-7-19-14(24)12-5-10(8-23(11)12)20-15(25)17-18-3-4-27-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,24)(H,20,25)/t10-,11+,12-/m0/s1
InChIKeyPESDYMFLUKXBPQ-TUAOUCFPSA-N
XLogP0.56
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide (CID 172884369) is N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide is CC(C)c1nnc(C[C@@H]2CNC(=O)[C@@H]3C[C@H](NC(=O)c4nccs4)CN23)o1.
What is the InChIKey of N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is PESDYMFLUKXBPQ-TUAOUCFPSA-N. The full InChI is InChI=1S/C17H22N6O3S/c1-9(2)16-22-21-13(26-16)6-11-7-19-14(24)12-5-10(8-23(11)12)20-15(25)17-18-3-4-27-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,24)(H,20,25)/t10-,11+,12-/m0/s1.
What are the key properties of N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide?
N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8aS)-1-oxo-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 172884369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).