(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H21N5OS — CID 125253292

IUPAC(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@@H]3CN(Cc4nccn4C)C[C@H]3C2=O)cs1
InChIInChI=1S/C16H21N5OS/c1-11-18-13(10-23-11)7-21-6-12-5-20(8-14(12)16(21)22)9-15-17-3-4-19(15)2/h3-4,10,12,14H,5-9H2,1-2H3/t12-,14+/m0/s1
InChIKeySAMVLGNRDUWPMD-GXTWGEPZSA-N
MW331.45 g/mol
LogP1.28
Rot. Bonds4

About (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 125253292) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID125253292
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCc1nc(CN2C[C@@H]3CN(Cc4nccn4C)C[C@H]3C2=O)cs1
InChIInChI=1S/C16H21N5OS/c1-11-18-13(10-23-11)7-21-6-12-5-20(8-14(12)16(21)22)9-15-17-3-4-19(15)2/h3-4,10,12,14H,5-9H2,1-2H3/t12-,14+/m0/s1
InChIKeySAMVLGNRDUWPMD-GXTWGEPZSA-N
XLogP1.28
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 125253292) is (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cc1nc(CN2C[C@@H]3CN(Cc4nccn4C)C[C@H]3C2=O)cs1.
What is the InChIKey of (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is SAMVLGNRDUWPMD-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11-18-13(10-23-11)7-21-6-12-5-20(8-14(12)16(21)22)9-15-17-3-4-19(15)2/h3-4,10,12,14H,5-9H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 331.45 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(1-methylimidazol-2-yl)methyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 125253292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).