N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine

C24H38F3N3O2S — CID 145451960

About N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine

N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine (PubChem CID 145451960) has the molecular formula C24H38F3N3O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine.

Molecular Properties

• Compound Name: N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine
• PubChem CID: 145451960
• Molecular Formula: C24H38F3N3O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.26
• IUPAC Name: N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine
• SMILES: FC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(NCOCCCC3CC3)CC1)CC2
• InChI: InChI=1S/C24H38F3N3O2S/c25-24(26,27)16-32-23-29-21-10-13-30(14-11-22(21)33-23)12-9-19-5-7-20(8-6-19)28-17-31-15-1-2-18-3-4-18/h18-20,28H,1-17H2
• InChIKey: SCNVVTQWAMQSTE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 46.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine?

The IUPAC name of N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine (CID 145451960) is N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine.

What is the SMILES notation for N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine?

The canonical SMILES for N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine is FC(F)(F)COc1nc2c(s1)CCN(CCC1CCC(NCOCCCC3CC3)CC1)CC2.

What is the InChIKey of N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine?

The InChIKey is SCNVVTQWAMQSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F3N3O2S/c25-24(26,27)16-32-23-29-21-10-13-30(14-11-22(21)33-23)12-9-19-5-7-20(8-6-19)28-17-31-15-1-2-18-3-4-18/h18-20,28H,1-17H2.

What are the key properties of N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine?

N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine has a molecular weight of 489.65 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclopropylpropoxymethyl)-4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexan-1-amine is sourced from PubChem (CID 145451960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).