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

C14H23N3S — CID 125193287

IUPAC2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
SMILESCC(C)CN1CC[C@H]2[C@@H]1CCN2Cc1nccs1
InChIInChI=1S/C14H23N3S/c1-11(2)9-16-6-3-13-12(16)4-7-17(13)10-14-15-5-8-18-14/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyKLWJCTJXSVBLCV-STQMWFEESA-N
MW265.43 g/mol
LogP2.45
Rot. Bonds4

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

2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole (PubChem CID 125193287) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
PubChem CID125193287
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole
SMILESCC(C)CN1CC[C@H]2[C@@H]1CCN2Cc1nccs1
InChIInChI=1S/C14H23N3S/c1-11(2)9-16-6-3-13-12(16)4-7-17(13)10-14-15-5-8-18-14/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyKLWJCTJXSVBLCV-STQMWFEESA-N
XLogP2.45
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole (CID 125193287) is 2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole is CC(C)CN1CC[C@H]2[C@@H]1CCN2Cc1nccs1.
What is the InChIKey of 2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
The InChIKey is KLWJCTJXSVBLCV-STQMWFEESA-N. The full InChI is InChI=1S/C14H23N3S/c1-11(2)9-16-6-3-13-12(16)4-7-17(13)10-14-15-5-8-18-14/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole?
2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole has a molecular weight of 265.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aS)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 125193287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).