N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide

C18H21N3OS — CID 9420426

IUPACN-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)cc1
InChIInChI=1S/C18H21N3OS/c1-12(22)19-10-13-6-8-14(9-7-13)17-11-23-18-20-15-4-2-3-5-16(15)21(17)18/h6-9,11,15-16H,2-5,10H2,1H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyXEMRPRNYOIMGOP-HOTGVXAUSA-N
MW327.45 g/mol
LogP3.35
Rot. Bonds3

About N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide

N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide (PubChem CID 9420426) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide
PubChem CID9420426
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC NameN-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)cc1
InChIInChI=1S/C18H21N3OS/c1-12(22)19-10-13-6-8-14(9-7-13)17-11-23-18-20-15-4-2-3-5-16(15)21(17)18/h6-9,11,15-16H,2-5,10H2,1H3,(H,19,22)/t15-,16-/m0/s1
InChIKeyXEMRPRNYOIMGOP-HOTGVXAUSA-N
XLogP3.35
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide (CID 9420426) is N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C2=CSC3=N[C@H]4CCCC[C@@H]4N23)cc1.
What is the InChIKey of N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide?
The InChIKey is XEMRPRNYOIMGOP-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12(22)19-10-13-6-8-14(9-7-13)17-11-23-18-20-15-4-2-3-5-16(15)21(17)18/h6-9,11,15-16H,2-5,10H2,1H3,(H,19,22)/t15-,16-/m0/s1.
What are the key properties of N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide?
N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide has a molecular weight of 327.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 9420426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).