[(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone

C15H21N3O2S — CID 97459144

IUPAC[(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2C[C@@H]1CCOC1
InChIInChI=1S/C15H21N3O2S/c19-15(12-9-21-10-16-12)18-5-2-13-14(18)1-4-17(13)7-11-3-6-20-8-11/h9-11,13-14H,1-8H2/t11-,13+,14-/m0/s1
InChIKeyRPIPUWPBSGSKSH-YUTCNCBUSA-N
MW307.42 g/mol
LogP1.47
Rot. Bonds3

About [(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone

[(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 97459144) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is [(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID97459144
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name[(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2C[C@@H]1CCOC1
InChIInChI=1S/C15H21N3O2S/c19-15(12-9-21-10-16-12)18-5-2-13-14(18)1-4-17(13)7-11-3-6-20-8-11/h9-11,13-14H,1-8H2/t11-,13+,14-/m0/s1
InChIKeyRPIPUWPBSGSKSH-YUTCNCBUSA-N
XLogP1.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aS,6aR)-1-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459148
[(3aS,6aR)-1-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459133
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone
CID 97459002
[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459136
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-2-yl)methanone
CID 97459000
[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,2-oxazol-5-yl)methanone
CID 155849414
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methylfuran-2-yl)methanone
CID 97459020
N-methyl-4-(1,3-thiazole-4-carbonyl)morpholine-3-carboxamide
CID 83100296
N-(oxolan-3-yl)-1,3-thiazole-4-carboxamide
CID 80713032
[(4aS,7aS)-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 133141572
[(2S)-2-methyl-4-[2-(oxolan-3-yloxy)ethyl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 146138849
[2-(hydroxymethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63024249

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone (CID 97459144) is [(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CC[C@@H]2[C@@H]1CCN2C[C@@H]1CCOC1.
What is the InChIKey of [(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is RPIPUWPBSGSKSH-YUTCNCBUSA-N. The full InChI is InChI=1S/C15H21N3O2S/c19-15(12-9-21-10-16-12)18-5-2-13-14(18)1-4-17(13)7-11-3-6-20-8-11/h9-11,13-14H,1-8H2/t11-,13+,14-/m0/s1.
What are the key properties of [(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone?
[(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 307.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-[[(3S)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 97459144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).