N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate

C62H59F2N7O11S3 — CID 159597732

IUPACN-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(OCc2ccccc2F)cc(C(=O)Nc2nccs2)c1.CC(=O)c1cnc(NC(=O)c2cc(NCCOCc3ccccc3)cc(OC(C)C)c2)s1.O=C(Nc1nccs1)c1cc(CO)cc(OCc2ccccc2F)c1
InChIInChI=1S/C24H27N3O4S.C20H17FN2O4S.C18H15FN2O3S/c1-16(2)31-21-12-19(23(29)27-24-26-14-22(32-24)17(3)28)11-20(13-21)25-9-10-30-15-18-7-5-4-6-8-18;1-13(24)26-11-14-8-16(19(25)23-20-22-6-7-28-20)10-17(9-14)27-12-15-4-2-3-5-18(15)21;19-16-4-2-1-3-13(16)11-24-15-8-12(10-22)7-14(9-15)17(23)21-18-20-5-6-25-18/h4-8,11-14,16,25H,9-10,15H2,1-3H3,(H,26,27,29);2-10H,11-12H2,1H3,(H,22,23,25);1-9,22H,10-11H2,(H,20,21,23)
InChIKeyMLBLROBQAZBYNV-UHFFFAOYSA-N
MW1212.39 g/mol
LogP12.80
Rot. Bonds24

About N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate

N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate (PubChem CID 159597732) has the molecular formula C62H59F2N7O11S3 and a molecular weight of 1212.39 g/mol. Its IUPAC name is N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate.

Molecular Properties

Compound NameN-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate
PubChem CID159597732
Molecular FormulaC62H59F2N7O11S3
Molecular Weight1212.39 g/mol
Exact Mass1211.34
IUPAC NameN-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate
SMILESCC(=O)OCc1cc(OCc2ccccc2F)cc(C(=O)Nc2nccs2)c1.CC(=O)c1cnc(NC(=O)c2cc(NCCOCc3ccccc3)cc(OC(C)C)c2)s1.O=C(Nc1nccs1)c1cc(CO)cc(OCc2ccccc2F)c1
InChIInChI=1S/C24H27N3O4S.C20H17FN2O4S.C18H15FN2O3S/c1-16(2)31-21-12-19(23(29)27-24-26-14-22(32-24)17(3)28)11-20(13-21)25-9-10-30-15-18-7-5-4-6-8-18;1-13(24)26-11-14-8-16(19(25)23-20-22-6-7-28-20)10-17(9-14)27-12-15-4-2-3-5-18(15)21;19-16-4-2-1-3-13(16)11-24-15-8-12(10-22)7-14(9-15)17(23)21-18-20-5-6-25-18/h4-8,11-14,16,25H,9-10,15H2,1-3H3,(H,26,27,29);2-10H,11-12H2,1H3,(H,22,23,25);1-9,22H,10-11H2,(H,20,21,23)
InChIKeyMLBLROBQAZBYNV-UHFFFAOYSA-N
XLogP12.80
TPSA238.52 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.39
LogP ≤ 512.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?
The IUPAC name of N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate (CID 159597732) is N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate.
What is the SMILES notation for N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?
The canonical SMILES for N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate is CC(=O)OCc1cc(OCc2ccccc2F)cc(C(=O)Nc2nccs2)c1.CC(=O)c1cnc(NC(=O)c2cc(NCCOCc3ccccc3)cc(OC(C)C)c2)s1.O=C(Nc1nccs1)c1cc(CO)cc(OCc2ccccc2F)c1.
What is the InChIKey of N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?
The InChIKey is MLBLROBQAZBYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S.C20H17FN2O4S.C18H15FN2O3S/c1-16(2)31-21-12-19(23(29)27-24-26-14-22(32-24)17(3)28)11-20(13-21)25-9-10-30-15-18-7-5-4-6-8-18;1-13(24)26-11-14-8-16(19(25)23-20-22-6-7-28-20)10-17(9-14)27-12-15-4-2-3-5-18(15)21;19-16-4-2-1-3-13(16)11-24-15-8-12(10-22)7-14(9-15)17(23)21-18-20-5-6-25-18/h4-8,11-14,16,25H,9-10,15H2,1-3H3,(H,26,27,29);2-10H,11-12H2,1H3,(H,22,23,25);1-9,22H,10-11H2,(H,20,21,23).
What are the key properties of N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?
N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate has a molecular weight of 1212.39 g/mol, XLogP of 12.80, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-1,3-thiazol-2-yl)-3-(2-phenylmethoxyethylamino)-5-propan-2-yloxybenzamide;3-[(2-fluorophenyl)methoxy]-5-(hydroxymethyl)-N-(1,3-thiazol-2-yl)benzamide;[3-[(2-fluorophenyl)methoxy]-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate is sourced from PubChem (CID 159597732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).