2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole

C16H25N3OS — CID 97458990

IUPAC2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole
SMILESc1csc(CN2CC[C@H]3[C@H]2CCN3CC2CCOCC2)n1
InChIInChI=1S/C16H25N3OS/c1-6-18(11-13-3-8-20-9-4-13)14-2-7-19(15(1)14)12-16-17-5-10-21-16/h5,10,13-15H,1-4,6-9,11-12H2/t14-,15+/m0/s1
InChIKeyQTGXBAMSWOTEJE-LSDHHAIUSA-N
MW307.46 g/mol
LogP2.22
Rot. Bonds4

About 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole

2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole (PubChem CID 97458990) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole
PubChem CID97458990
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole
SMILESc1csc(CN2CC[C@H]3[C@H]2CCN3CC2CCOCC2)n1
InChIInChI=1S/C16H25N3OS/c1-6-18(11-13-3-8-20-9-4-13)14-2-7-19(15(1)14)12-16-17-5-10-21-16/h5,10,13-15H,1-4,6-9,11-12H2/t14-,15+/m0/s1
InChIKeyQTGXBAMSWOTEJE-LSDHHAIUSA-N
XLogP2.22
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole (CID 97458990) is 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole is c1csc(CN2CC[C@H]3[C@H]2CCN3CC2CCOCC2)n1.
What is the InChIKey of 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole?
The InChIKey is QTGXBAMSWOTEJE-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-6-18(11-13-3-8-20-9-4-13)14-2-7-19(15(1)14)12-16-17-5-10-21-16/h5,10,13-15H,1-4,6-9,11-12H2/t14-,15+/m0/s1.
What are the key properties of 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole?
2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole has a molecular weight of 307.46 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 97458990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).