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

C18H21N3OS — CID 9420232

IUPACN-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=CSC3=N[C@@H]4CCCC[C@@H]4N23)cc1
InChIInChI=1S/C18H21N3OS/c1-2-17(22)19-13-9-7-12(8-10-13)16-11-23-18-20-14-5-3-4-6-15(14)21(16)18/h7-11,14-15H,2-6H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyQVOMQNJXSHFHHE-CABCVRRESA-N
MW327.45 g/mol
LogP4.06
Rot. Bonds3

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

N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide (PubChem CID 9420232) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide
PubChem CID9420232
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC NameN-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C2=CSC3=N[C@@H]4CCCC[C@@H]4N23)cc1
InChIInChI=1S/C18H21N3OS/c1-2-17(22)19-13-9-7-12(8-10-13)16-11-23-18-20-14-5-3-4-6-15(14)21(16)18/h7-11,14-15H,2-6H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyQVOMQNJXSHFHHE-CABCVRRESA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]-2-methylpropanamide
CID 9420505
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
(4aR,8aR)-1-phenyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420172
N-[4-[(4aS,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]-3-acetamidophenyl]acetamide
CID 9420602
N-[4-[(4aR,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]-2-methylpropanamide
CID 9420509
(4aR,8aS)-1-(2,5-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 9420263
N-[4-(cyclooctylamino)phenyl]propanamide
CID 43720606
N-[4-(cyclohexylamino)phenyl]propanamide
CID 43720651
N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]propanamide
CID 60724572
N-[4-(4-cyclopentyl-2-ethyl-1,3-thiazol-5-yl)phenyl]propanamide
CID 142057392
N-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]propanamide
CID 54814408
N-[4-(3-propan-2-yl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)phenyl]propanamide
CID 2161164

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide?
The IUPAC name of N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide (CID 9420232) is N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(C2=CSC3=N[C@@H]4CCCC[C@@H]4N23)cc1.
What is the InChIKey of N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide?
The InChIKey is QVOMQNJXSHFHHE-CABCVRRESA-N. The full InChI is InChI=1S/C18H21N3OS/c1-2-17(22)19-13-9-7-12(8-10-13)16-11-23-18-20-14-5-3-4-6-15(14)21(16)18/h7-11,14-15H,2-6H2,1H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide?
N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide has a molecular weight of 327.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 9420232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).