N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide

C31H44BrClN2O2S — CID 173342645

IUPACN-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(Cl)cccc1NC(=O)c1cccc(CN2C=CSC2)c1
InChIInChI=1S/C31H43ClN2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-30-28(32)18-15-19-29(30)33-31(35)27-17-14-16-26(23-27)24-34-20-22-37-25-34;/h14-20,22-23H,2-13,21,24-25H2,1H3,(H,33,35);1H
InChIKeyBVBUZMQPSIOLFP-UHFFFAOYSA-N
MW624.13 g/mol
LogP10.23
Rot. Bonds18

About N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide

N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide (PubChem CID 173342645) has the molecular formula C31H44BrClN2O2S and a molecular weight of 624.13 g/mol. Its IUPAC name is N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide.

Molecular Properties

Compound NameN-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
PubChem CID173342645
Molecular FormulaC31H44BrClN2O2S
Molecular Weight624.13 g/mol
Exact Mass622.20
IUPAC NameN-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCOc1c(Cl)cccc1NC(=O)c1cccc(CN2C=CSC2)c1
InChIInChI=1S/C31H43ClN2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-30-28(32)18-15-19-29(30)33-31(35)27-17-14-16-26(23-27)24-34-20-22-37-25-34;/h14-20,22-23H,2-13,21,24-25H2,1H3,(H,33,35);1H
InChIKeyBVBUZMQPSIOLFP-UHFFFAOYSA-N
XLogP10.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.13
LogP ≤ 510.23
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

N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide;hydrobromide
CID 173342580
N-(3-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343268
N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343390
N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343379
2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57057372
N-(3-fluoro-2-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
CID 57253834
1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342549
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342925
N-(2-chloro-4-tetradecoxyphenyl)-3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]benzamide
CID 57247924
N-(3-chloro-2-tetradecoxyphenyl)-3-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
CID 19923364
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57053445
N-(3-chloro-2-tetradecoxyphenyl)-3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]benzamide bromide
CID 19924745

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The IUPAC name of N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide (CID 173342645) is N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide.
What is the SMILES notation for N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The canonical SMILES for N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide is Br.CCCCCCCCCCCCCCOc1c(Cl)cccc1NC(=O)c1cccc(CN2C=CSC2)c1.
What is the InChIKey of N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
The InChIKey is BVBUZMQPSIOLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN2O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-30-28(32)18-15-19-29(30)33-31(35)27-17-14-16-26(23-27)24-34-20-22-37-25-34;/h14-20,22-23H,2-13,21,24-25H2,1H3,(H,33,35);1H.
What are the key properties of N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide?
N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide has a molecular weight of 624.13 g/mol, XLogP of 10.23, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide is sourced from PubChem (CID 173342645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).