2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide

C34H30ClFN4O3S — CID 139834474

IUPAC2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide
SMILESCCC(NCc1ccccc1F)C(=O)NC(=O)c1ccc(-c2nccs2)cc1-c1ccc(Cl)cc1Oc1cccc(CN)c1
InChIInChI=1S/C34H30ClFN4O3S/c1-2-30(39-20-23-7-3-4-9-29(23)36)33(42)40-32(41)27-12-10-22(34-38-14-15-44-34)17-28(27)26-13-11-24(35)18-31(26)43-25-8-5-6-21(16-25)19-37/h3-18,30,39H,2,19-20,37H2,1H3,(H,40,41,42)
InChIKeyJSAHQGONPGWNHL-UHFFFAOYSA-N
MW629.16 g/mol
LogP7.35
Rot. Bonds11

About 2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide

2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide (PubChem CID 139834474) has the molecular formula C34H30ClFN4O3S and a molecular weight of 629.16 g/mol. Its IUPAC name is 2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide
PubChem CID139834474
Molecular FormulaC34H30ClFN4O3S
Molecular Weight629.16 g/mol
Exact Mass628.17
IUPAC Name2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide
SMILESCCC(NCc1ccccc1F)C(=O)NC(=O)c1ccc(-c2nccs2)cc1-c1ccc(Cl)cc1Oc1cccc(CN)c1
InChIInChI=1S/C34H30ClFN4O3S/c1-2-30(39-20-23-7-3-4-9-29(23)36)33(42)40-32(41)27-12-10-22(34-38-14-15-44-34)17-28(27)26-13-11-24(35)18-31(26)43-25-8-5-6-21(16-25)19-37/h3-18,30,39H,2,19-20,37H2,1H3,(H,40,41,42)
InChIKeyJSAHQGONPGWNHL-UHFFFAOYSA-N
XLogP7.35
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.16
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide (CID 139834474) is 2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide is CCC(NCc1ccccc1F)C(=O)NC(=O)c1ccc(-c2nccs2)cc1-c1ccc(Cl)cc1Oc1cccc(CN)c1.
What is the InChIKey of 2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide?
The InChIKey is JSAHQGONPGWNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClFN4O3S/c1-2-30(39-20-23-7-3-4-9-29(23)36)33(42)40-32(41)27-12-10-22(34-38-14-15-44-34)17-28(27)26-13-11-24(35)18-31(26)43-25-8-5-6-21(16-25)19-37/h3-18,30,39H,2,19-20,37H2,1H3,(H,40,41,42).
What are the key properties of 2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide?
2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide has a molecular weight of 629.16 g/mol, XLogP of 7.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(aminomethyl)phenoxy]-4-chlorophenyl]-N-[2-[(2-fluorophenyl)methylamino]butanoyl]-4-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 139834474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).