N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine

C23H23ClFN5S — CID 44532511

IUPACN-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1nc(-c2ccc3c(Nc4ccc(Cl)cc4F)ccnc3c2)cs1
InChIInChI=1S/C23H23ClFN5S/c1-30(2)10-9-26-13-23-29-22(14-31-23)15-3-5-17-19(7-8-27-21(17)11-15)28-20-6-4-16(24)12-18(20)25/h3-8,11-12,14,26H,9-10,13H2,1-2H3,(H,27,28)
InChIKeyGXXYHCWOEVLDOQ-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.55
Rot. Bonds8

About N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 44532511) has the molecular formula C23H23ClFN5S and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID44532511
Molecular FormulaC23H23ClFN5S
Molecular Weight455.99 g/mol
Exact Mass455.13
IUPAC NameN-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCc1nc(-c2ccc3c(Nc4ccc(Cl)cc4F)ccnc3c2)cs1
InChIInChI=1S/C23H23ClFN5S/c1-30(2)10-9-26-13-23-29-22(14-31-23)15-3-5-17-19(7-8-27-21(17)11-15)28-20-6-4-16(24)12-18(20)25/h3-8,11-12,14,26H,9-10,13H2,1-2H3,(H,27,28)
InChIKeyGXXYHCWOEVLDOQ-UHFFFAOYSA-N
XLogP5.55
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 44532511) is N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCc1nc(-c2ccc3c(Nc4ccc(Cl)cc4F)ccnc3c2)cs1.
What is the InChIKey of N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is GXXYHCWOEVLDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5S/c1-30(2)10-9-26-13-23-29-22(14-31-23)15-3-5-17-19(7-8-27-21(17)11-15)28-20-6-4-16(24)12-18(20)25/h3-8,11-12,14,26H,9-10,13H2,1-2H3,(H,27,28).
What are the key properties of N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 455.99 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-chloro-2-fluoroanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 44532511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).