N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide

C39H53N3O2S — CID 174300525

IUPACN-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide
SMILESCCCCCCCCCCCCCCON(c1ccccc1)c1ccc(CC(=O)Nc2cccc(CN3C=C(C)SC3)c2)cc1
InChIInChI=1S/C39H53N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-27-44-42(37-21-15-14-16-22-37)38-25-23-34(24-26-38)29-39(43)40-36-20-18-19-35(28-36)31-41-30-33(2)45-32-41/h14-16,18-26,28,30H,3-13,17,27,29,31-32H2,1-2H3,(H,40,43)
InChIKeyZGMINWQFFDJIJR-UHFFFAOYSA-N
MW627.94 g/mol
LogP11.01
Rot. Bonds21

About N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide

N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide (PubChem CID 174300525) has the molecular formula C39H53N3O2S and a molecular weight of 627.94 g/mol. Its IUPAC name is N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide
PubChem CID174300525
Molecular FormulaC39H53N3O2S
Molecular Weight627.94 g/mol
Exact Mass627.39
IUPAC NameN-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide
SMILESCCCCCCCCCCCCCCON(c1ccccc1)c1ccc(CC(=O)Nc2cccc(CN3C=C(C)SC3)c2)cc1
InChIInChI=1S/C39H53N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-27-44-42(37-21-15-14-16-22-37)38-25-23-34(24-26-38)29-39(43)40-36-20-18-19-35(28-36)31-41-30-33(2)45-32-41/h14-16,18-26,28,30H,3-13,17,27,29,31-32H2,1-2H3,(H,40,43)
InChIKeyZGMINWQFFDJIJR-UHFFFAOYSA-N
XLogP11.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.94
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343493
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343550
2-(4-chloro-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57134920
2-(4-methoxy-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57057566
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173342252
2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343304
2-(3-fluoro-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343342
2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57157904
2-dodecoxy-4-methoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide
CID 173343263
3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173342608
4-tert-butyl-3-decoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide
CID 56989967
4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide
CID 173342862

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide?
The IUPAC name of N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide (CID 174300525) is N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide.
What is the SMILES notation for N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide?
The canonical SMILES for N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide is CCCCCCCCCCCCCCON(c1ccccc1)c1ccc(CC(=O)Nc2cccc(CN3C=C(C)SC3)c2)cc1.
What is the InChIKey of N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide?
The InChIKey is ZGMINWQFFDJIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-27-44-42(37-21-15-14-16-22-37)38-25-23-34(24-26-38)29-39(43)40-36-20-18-19-35(28-36)31-41-30-33(2)45-32-41/h14-16,18-26,28,30H,3-13,17,27,29,31-32H2,1-2H3,(H,40,43).
What are the key properties of N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide?
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide has a molecular weight of 627.94 g/mol, XLogP of 11.01, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-[4-(N-tetradecoxyanilino)phenyl]acetamide is sourced from PubChem (CID 174300525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).