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

C20H27N3O2S — CID 9420316

IUPACmethyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C2=CSC3=N[C@@H]4CCCC[C@H]4N23)c1C
InChIInChI=1S/C20H27N3O2S/c1-13-11-15(14(2)22(13)10-6-9-19(24)25-3)18-12-26-20-21-16-7-4-5-8-17(16)23(18)20/h11-12,16-17H,4-10H2,1-3H3/t16-,17-/m1/s1
InChIKeySMBQRPNTORJAIV-IAGOWNOFSA-N
MW373.52 g/mol
LogP4.09
Rot. Bonds5

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

methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate (PubChem CID 9420316) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate
PubChem CID9420316
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Namemethyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C2=CSC3=N[C@@H]4CCCC[C@H]4N23)c1C
InChIInChI=1S/C20H27N3O2S/c1-13-11-15(14(2)22(13)10-6-9-19(24)25-3)18-12-26-20-21-16-7-4-5-8-17(16)23(18)20/h11-12,16-17H,4-10H2,1-3H3/t16-,17-/m1/s1
InChIKeySMBQRPNTORJAIV-IAGOWNOFSA-N
XLogP4.09
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate (CID 9420316) is methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate is COC(=O)CCCn1c(C)cc(C2=CSC3=N[C@@H]4CCCC[C@H]4N23)c1C.
What is the InChIKey of methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate?
The InChIKey is SMBQRPNTORJAIV-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-13-11-15(14(2)22(13)10-6-9-19(24)25-3)18-12-26-20-21-16-7-4-5-8-17(16)23(18)20/h11-12,16-17H,4-10H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate?
methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate has a molecular weight of 373.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4aR,8aR)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-2,5-dimethylpyrrol-1-yl]butanoate is sourced from PubChem (CID 9420316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).