N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide

C23H24F2N4O3S — CID 68559631

IUPACN'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide
SMILESCOc1ccc(-c2csc(N(C(=O)CCCCCC(N)=O)c3cc(F)c(F)cc3N)n2)cc1
InChIInChI=1S/C23H24F2N4O3S/c1-32-15-9-7-14(8-10-15)19-13-33-23(28-19)29(20-12-17(25)16(24)11-18(20)26)22(31)6-4-2-3-5-21(27)30/h7-13H,2-6,26H2,1H3,(H2,27,30)
InChIKeyHTJMPOKPBIZMKP-UHFFFAOYSA-N
MW474.53 g/mol
LogP4.78
Rot. Bonds10

About N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide

N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide (PubChem CID 68559631) has the molecular formula C23H24F2N4O3S and a molecular weight of 474.53 g/mol. Its IUPAC name is N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide.

Molecular Properties

Compound NameN'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide
PubChem CID68559631
Molecular FormulaC23H24F2N4O3S
Molecular Weight474.53 g/mol
Exact Mass474.15
IUPAC NameN'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide
SMILESCOc1ccc(-c2csc(N(C(=O)CCCCCC(N)=O)c3cc(F)c(F)cc3N)n2)cc1
InChIInChI=1S/C23H24F2N4O3S/c1-32-15-9-7-14(8-10-15)19-13-33-23(28-19)29(20-12-17(25)16(24)11-18(20)26)22(31)6-4-2-3-5-21(27)30/h7-13H,2-6,26H2,1H3,(H2,27,30)
InChIKeyHTJMPOKPBIZMKP-UHFFFAOYSA-N
XLogP4.78
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide?
The IUPAC name of N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide (CID 68559631) is N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide.
What is the SMILES notation for N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide?
The canonical SMILES for N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide is COc1ccc(-c2csc(N(C(=O)CCCCCC(N)=O)c3cc(F)c(F)cc3N)n2)cc1.
What is the InChIKey of N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide?
The InChIKey is HTJMPOKPBIZMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3S/c1-32-15-9-7-14(8-10-15)19-13-33-23(28-19)29(20-12-17(25)16(24)11-18(20)26)22(31)6-4-2-3-5-21(27)30/h7-13H,2-6,26H2,1H3,(H2,27,30).
What are the key properties of N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide?
N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide has a molecular weight of 474.53 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-amino-4,5-difluorophenyl)-N'-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]heptanediamide is sourced from PubChem (CID 68559631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).