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

C31H44BrClN2O3S — CID 173343304

IUPAC2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCOc1c(Cl)cccc1OCC(=O)Nc1cccc(CN2C=C(C)SC2)c1
InChIInChI=1S/C31H43ClN2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-36-31-28(32)17-14-18-29(31)37-23-30(35)33-27-16-13-15-26(20-27)22-34-21-25(2)38-24-34;/h13-18,20-21H,3-12,19,22-24H2,1-2H3,(H,33,35);1H
InChIKeyDIMMRAHEXQMBAC-UHFFFAOYSA-N
MW640.13 g/mol
LogP9.60
Rot. Bonds18

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

2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (PubChem CID 173343304) has the molecular formula C31H44BrClN2O3S and a molecular weight of 640.13 g/mol. Its IUPAC name is 2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.

Molecular Properties

Compound Name2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
PubChem CID173343304
Molecular FormulaC31H44BrClN2O3S
Molecular Weight640.13 g/mol
Exact Mass638.19
IUPAC Name2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
SMILESBr.CCCCCCCCCCCCOc1c(Cl)cccc1OCC(=O)Nc1cccc(CN2C=C(C)SC2)c1
InChIInChI=1S/C31H43ClN2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-36-31-28(32)17-14-18-29(31)37-23-30(35)33-27-16-13-15-26(20-27)22-34-21-25(2)38-24-34;/h13-18,20-21H,3-12,19,22-24H2,1-2H3,(H,33,35);1H
InChIKeyDIMMRAHEXQMBAC-UHFFFAOYSA-N
XLogP9.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.13
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(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
N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342580
4-chloro-2-dodecoxy-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]benzamide;hydrobromide
CID 173342862
2-(4-chloro-3-tetradecoxyphenoxy)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343535
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173342252
2-(4-methoxy-2-tetradecoxyphenyl)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57057566
2-(3-methoxy-2-tetradecoxyphenyl)-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173342880
3-fluoro-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-4-tetradecoxybenzamide;hydrobromide
CID 173342608

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The IUPAC name of 2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide (CID 173343304) is 2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide.
What is the SMILES notation for 2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The canonical SMILES for 2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is Br.CCCCCCCCCCCCOc1c(Cl)cccc1OCC(=O)Nc1cccc(CN2C=C(C)SC2)c1.
What is the InChIKey of 2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
The InChIKey is DIMMRAHEXQMBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN2O3S.BrH/c1-3-4-5-6-7-8-9-10-11-12-19-36-31-28(32)17-14-18-29(31)37-23-30(35)33-27-16-13-15-26(20-27)22-34-21-25(2)38-24-34;/h13-18,20-21H,3-12,19,22-24H2,1-2H3,(H,33,35);1H.
What are the key properties of 2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide?
2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide has a molecular weight of 640.13 g/mol, XLogP of 9.60, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-dodecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 173343304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).