3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine

C29H35F2N3S — CID 144794635

IUPAC3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine
SMILESCCN(C)CC/C=N/c1cc(C)c(Cc2csc(-c3c(F)cc4c(c3F)CCCCC4)n2)cc1C
InChIInChI=1S/C29H35F2N3S/c1-5-34(4)13-9-12-32-26-15-19(2)22(14-20(26)3)16-23-18-35-29(33-23)27-25(30)17-21-10-7-6-8-11-24(21)28(27)31/h12,14-15,17-18H,5-11,13,16H2,1-4H3/b32-12+
InChIKeyLNPRRDHYRMMJOD-DPWJMMOYSA-N
MW495.68 g/mol
LogP7.61
Rot. Bonds8

About 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine

3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine (PubChem CID 144794635) has the molecular formula C29H35F2N3S and a molecular weight of 495.68 g/mol. Its IUPAC name is 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine
PubChem CID144794635
Molecular FormulaC29H35F2N3S
Molecular Weight495.68 g/mol
Exact Mass495.25
IUPAC Name3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine
SMILESCCN(C)CC/C=N/c1cc(C)c(Cc2csc(-c3c(F)cc4c(c3F)CCCCC4)n2)cc1C
InChIInChI=1S/C29H35F2N3S/c1-5-34(4)13-9-12-32-26-15-19(2)22(14-20(26)3)16-23-18-35-29(33-23)27-25(30)17-21-10-7-6-8-11-24(21)28(27)31/h12,14-15,17-18H,5-11,13,16H2,1-4H3/b32-12+
InChIKeyLNPRRDHYRMMJOD-DPWJMMOYSA-N
XLogP7.61
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine?
The IUPAC name of 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine (CID 144794635) is 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine is CCN(C)CC/C=N/c1cc(C)c(Cc2csc(-c3c(F)cc4c(c3F)CCCCC4)n2)cc1C.
What is the InChIKey of 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine?
The InChIKey is LNPRRDHYRMMJOD-DPWJMMOYSA-N. The full InChI is InChI=1S/C29H35F2N3S/c1-5-34(4)13-9-12-32-26-15-19(2)22(14-20(26)3)16-23-18-35-29(33-23)27-25(30)17-21-10-7-6-8-11-24(21)28(27)31/h12,14-15,17-18H,5-11,13,16H2,1-4H3/b32-12+.
What are the key properties of 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine?
3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine has a molecular weight of 495.68 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2,4-difluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1,3-thiazol-4-yl]methyl]-2,5-dimethylphenyl]imino-N-ethyl-N-methylpropan-1-amine is sourced from PubChem (CID 144794635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).