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

C20H25N3OS — CID 9420509

IUPACN-[4-[(4aR,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]-2-methylpropanamide
SMILESCC1=C(c2ccc(NC(=O)C(C)C)cc2)N2C(=N[C@@H]3CCCC[C@@H]32)S1
InChIInChI=1S/C20H25N3OS/c1-12(2)19(24)21-15-10-8-14(9-11-15)18-13(3)25-20-22-16-6-4-5-7-17(16)23(18)20/h8-12,16-17H,4-7H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyUVDXQNHOWUBXAO-SJORKVTESA-N
MW355.51 g/mol
LogP4.70
Rot. Bonds3

About 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

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 (PubChem CID 9420509) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[(4aR,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]-2-methylpropanamide
PubChem CID9420509
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC NameN-[4-[(4aR,8aS)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]-2-methylpropanamide
SMILESCC1=C(c2ccc(NC(=O)C(C)C)cc2)N2C(=N[C@@H]3CCCC[C@@H]32)S1
InChIInChI=1S/C20H25N3OS/c1-12(2)19(24)21-15-10-8-14(9-11-15)18-13(3)25-20-22-16-6-4-5-7-17(16)23(18)20/h8-12,16-17H,4-7H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
InChIKeyUVDXQNHOWUBXAO-SJORKVTESA-N
XLogP4.70
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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-[(4aR,8aS)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]propanamide
CID 9420232
1-[(4aR,8aR)-1-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-2-yl]ethanone
CID 9420140
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-methylpropanamide
CID 112502772
trans-(1S,2S)-2-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40976557
N-cyclooctyl-4-(2-methylpropanoylamino)benzamide
CID 3901295
(2S)-N-[4-(2-methylpropanoylamino)phenyl]piperidine-2-carboxamide
CID 103808067
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
2-methyl-N-[4-[5-methyl-2-(2-methylpropylamino)-1,3-thiazol-4-yl]phenyl]propanamide
CID 9343336
2-methyl-N-[4-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]propanamide
CID 810330
2-(cyclopentylamino)-N-(4-methylphenyl)propanamide
CID 60638781
2-methyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 47288928

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(c2ccc(NC(=O)C(C)C)cc2)N2C(=N[C@@H]3CCCC[C@@H]32)S1.
What is the InChIKey of 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?
The InChIKey is UVDXQNHOWUBXAO-SJORKVTESA-N. The full InChI is InChI=1S/C20H25N3OS/c1-12(2)19(24)21-15-10-8-14(9-11-15)18-13(3)25-20-22-16-6-4-5-7-17(16)23(18)20/h8-12,16-17H,4-7H2,1-3H3,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 355.51 g/mol, XLogP of 4.70, 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)-2-methyl-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazol-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 9420509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).