N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine

C31H35F3N4S — CID 59658035

About N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine

N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 59658035) has the molecular formula C31H35F3N4S and a molecular weight of 552.71 g/mol. Its IUPAC name is N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine
• PubChem CID: 59658035
• Molecular Formula: C31H35F3N4S
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.25
• IUPAC Name: N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine
• SMILES: [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCCC2)CCC3)c2nc(C)cs2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H35F3N4S/c1-4-37(17-22-8-5-6-9-22)29-15-25-11-7-10-24(25)14-26(29)19-38(30-36-21(2)20-39-30)18-23-12-27(31(32,33)34)16-28(13-23)35-3/h12-16,20,22H,4-11,17-19H2,1-2H3
• InChIKey: POZANKPDUACXAZ-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 23.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine (CID 59658035) is N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine is [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCCC2)CCC3)c2nc(C)cs2)cc(C(F)(F)F)c1.

What is the InChIKey of N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine?

The InChIKey is POZANKPDUACXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4S/c1-4-37(17-22-8-5-6-9-22)29-15-25-11-7-10-24(25)14-26(29)19-38(30-36-21(2)20-39-30)18-23-12-27(31(32,33)34)16-28(13-23)35-3/h12-16,20,22H,4-11,17-19H2,1-2H3.

What are the key properties of N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine?

N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 552.71 g/mol, XLogP of 8.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 59658035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).