[(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone

C16H18N8OS — CID 136589406

IUPAC[(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@@H]3CN(c4nccn5nnnc45)C[C@]3(C)C2)s1
InChIInChI=1S/C16H18N8OS/c1-10-18-5-12(26-10)15(25)23-7-11-6-22(8-16(11,2)9-23)13-14-19-20-21-24(14)4-3-17-13/h3-5,11H,6-9H2,1-2H3/t11-,16+/m0/s1
InChIKeyZKZYCIVCVMQCPB-MEDUHNTESA-N
MW370.44 g/mol
LogP0.88
Rot. Bonds2

About [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone

[(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 136589406) has the molecular formula C16H18N8OS and a molecular weight of 370.44 g/mol. Its IUPAC name is [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
PubChem CID136589406
Molecular FormulaC16H18N8OS
Molecular Weight370.44 g/mol
Exact Mass370.13
IUPAC Name[(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@@H]3CN(c4nccn5nnnc45)C[C@]3(C)C2)s1
InChIInChI=1S/C16H18N8OS/c1-10-18-5-12(26-10)15(25)23-7-11-6-22(8-16(11,2)9-23)13-14-19-20-21-24(14)4-3-17-13/h3-5,11H,6-9H2,1-2H3/t11-,16+/m0/s1
InChIKeyZKZYCIVCVMQCPB-MEDUHNTESA-N
XLogP0.88
TPSA92.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone (CID 136589406) is [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone is Cc1ncc(C(=O)N2C[C@@H]3CN(c4nccn5nnnc45)C[C@]3(C)C2)s1.
What is the InChIKey of [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is ZKZYCIVCVMQCPB-MEDUHNTESA-N. The full InChI is InChI=1S/C16H18N8OS/c1-10-18-5-12(26-10)15(25)23-7-11-6-22(8-16(11,2)9-23)13-14-19-20-21-24(14)4-3-17-13/h3-5,11H,6-9H2,1-2H3/t11-,16+/m0/s1.
What are the key properties of [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone?
[(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 370.44 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-3a-methyl-2-(tetrazolo[1,5-a]pyrazin-8-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 136589406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).