N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide

C14H18N4O3S — CID 50975867

IUPACN-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
SMILESCC(C)c1csc(C(=O)N[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)n1
InChIInChI=1S/C14H18N4O3S/c1-7(2)9-6-22-14(17-9)13(21)16-8-3-10-12(20)15-4-11(19)18(10)5-8/h6-8,10H,3-5H2,1-2H3,(H,15,20)(H,16,21)/t8-,10+/m1/s1
InChIKeyFOLFDWKRRTUQNY-SCZZXKLOSA-N
MW322.39 g/mol
LogP0.10
Rot. Bonds3

About N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide

N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide (PubChem CID 50975867) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
PubChem CID50975867
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC NameN-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
SMILESCC(C)c1csc(C(=O)N[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)n1
InChIInChI=1S/C14H18N4O3S/c1-7(2)9-6-22-14(17-9)13(21)16-8-3-10-12(20)15-4-11(19)18(10)5-8/h6-8,10H,3-5H2,1-2H3,(H,15,20)(H,16,21)/t8-,10+/m1/s1
InChIKeyFOLFDWKRRTUQNY-SCZZXKLOSA-N
XLogP0.10
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide (CID 50975867) is N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide is CC(C)c1csc(C(=O)N[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)n1.
What is the InChIKey of N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide?
The InChIKey is FOLFDWKRRTUQNY-SCZZXKLOSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-7(2)9-6-22-14(17-9)13(21)16-8-3-10-12(20)15-4-11(19)18(10)5-8/h6-8,10H,3-5H2,1-2H3,(H,15,20)(H,16,21)/t8-,10+/m1/s1.
What are the key properties of N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide?
N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide has a molecular weight of 322.39 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 50975867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).