6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one

C22H26FN5O2S — CID 77457291

IUPAC6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one
SMILESCc1nc(C(=O)N2CC3CN(C4CC(=O)NC(C)N4)CC3C2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H26FN5O2S/c1-12-24-18(7-19(29)25-12)27-8-15-10-28(11-16(15)9-27)22(30)20-21(31-13(2)26-20)14-3-5-17(23)6-4-14/h3-6,12,15-16,18,24H,7-11H2,1-2H3,(H,25,29)
InChIKeyVRSFATHTOJDLGI-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.04
Rot. Bonds3

About 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one

6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 77457291) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID77457291
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one
SMILESCc1nc(C(=O)N2CC3CN(C4CC(=O)NC(C)N4)CC3C2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H26FN5O2S/c1-12-24-18(7-19(29)25-12)27-8-15-10-28(11-16(15)9-27)22(30)20-21(31-13(2)26-20)14-3-5-17(23)6-4-14/h3-6,12,15-16,18,24H,7-11H2,1-2H3,(H,25,29)
InChIKeyVRSFATHTOJDLGI-UHFFFAOYSA-N
XLogP2.04
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one (CID 77457291) is 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one is Cc1nc(C(=O)N2CC3CN(C4CC(=O)NC(C)N4)CC3C2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is VRSFATHTOJDLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-12-24-18(7-19(29)25-12)27-8-15-10-28(11-16(15)9-27)22(30)20-21(31-13(2)26-20)14-3-5-17(23)6-4-14/h3-6,12,15-16,18,24H,7-11H2,1-2H3,(H,25,29).
What are the key properties of 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one?
6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 443.55 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 77457291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).