N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide

C33H49BrN2O2S — CID 173342741

IUPACN-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2CN2C=C(C)SC2)c1
InChIInChI=1S/C33H48N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-37-31-20-17-18-29(23-31)24-33(36)34-32-21-15-14-19-30(32)26-35-25-28(2)38-27-35;/h14-15,17-21,23,25H,3-13,16,22,24,26-27H2,1-2H3,(H,34,36);1H
InChIKeyVAUFRGLVLVHOFD-UHFFFAOYSA-N
MW617.74 g/mol
LogP9.89
Rot. Bonds19

About N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide

N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide (PubChem CID 173342741) has the molecular formula C33H49BrN2O2S and a molecular weight of 617.74 g/mol. Its IUPAC name is N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide.

Molecular Properties

Compound NameN-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide
PubChem CID173342741
Molecular FormulaC33H49BrN2O2S
Molecular Weight617.74 g/mol
Exact Mass616.27
IUPAC NameN-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2CN2C=C(C)SC2)c1
InChIInChI=1S/C33H48N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-37-31-20-17-18-29(23-31)24-33(36)34-32-21-15-14-19-30(32)26-35-25-28(2)38-27-35;/h14-15,17-21,23,25H,3-13,16,22,24,26-27H2,1-2H3,(H,34,36);1H
InChIKeyVAUFRGLVLVHOFD-UHFFFAOYSA-N
XLogP9.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide
CID 173343411
2-(3-dodecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343493
2-(2-chloro-4-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57281148
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343000
2-(4-methoxy-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342946
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 56999400
2-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173343311
2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57067925
2-(3-acetyl-2-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 56978288
3-methoxy-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-tetradecoxybenzamide;hydrobromide
CID 173342527
4-chloro-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-tetradecoxybenzamide;hydrobromide
CID 173342977
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343550

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide?
The IUPAC name of N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide (CID 173342741) is N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide.
What is the SMILES notation for N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide?
The canonical SMILES for N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1cccc(CC(=O)Nc2ccccc2CN2C=C(C)SC2)c1.
What is the InChIKey of N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide?
The InChIKey is VAUFRGLVLVHOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O2S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-37-31-20-17-18-29(23-31)24-33(36)34-32-21-15-14-19-30(32)26-35-25-28(2)38-27-35;/h14-15,17-21,23,25H,3-13,16,22,24,26-27H2,1-2H3,(H,34,36);1H.
What are the key properties of N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide?
N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide has a molecular weight of 617.74 g/mol, XLogP of 9.89, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-2-(3-tetradecoxyphenyl)acetamide;hydrobromide is sourced from PubChem (CID 173342741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).