methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate

C19H25N3O2S — CID 9420407

IUPACmethyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C2=CSC3=N[C@@H]4CCCC[C@H]4N23)c1C
InChIInChI=1S/C19H25N3O2S/c1-12-10-14(13(2)21(12)9-8-18(23)24-3)17-11-25-19-20-15-6-4-5-7-16(15)22(17)19/h10-11,15-16H,4-9H2,1-3H3/t15-,16-/m1/s1
InChIKeyIZBTUVKEMCDIMH-HZPDHXFCSA-N
MW359.50 g/mol
LogP3.70
Rot. Bonds4

About methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate

methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate (PubChem CID 9420407) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate
PubChem CID9420407
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Namemethyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C2=CSC3=N[C@@H]4CCCC[C@H]4N23)c1C
InChIInChI=1S/C19H25N3O2S/c1-12-10-14(13(2)21(12)9-8-18(23)24-3)17-11-25-19-20-15-6-4-5-7-16(15)22(17)19/h10-11,15-16H,4-9H2,1-3H3/t15-,16-/m1/s1
InChIKeyIZBTUVKEMCDIMH-HZPDHXFCSA-N
XLogP3.70
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate (CID 9420407) is methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(C2=CSC3=N[C@@H]4CCCC[C@H]4N23)c1C.
What is the InChIKey of methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
The InChIKey is IZBTUVKEMCDIMH-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12-10-14(13(2)21(12)9-8-18(23)24-3)17-11-25-19-20-15-6-4-5-7-16(15)22(17)19/h10-11,15-16H,4-9H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate?
methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate has a molecular weight of 359.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]propanoate is sourced from PubChem (CID 9420407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).