2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide

C32H45ClN2O3S — CID 57297568

IUPAC2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CN2C=CSC2)c(Cl)c1
InChIInChI=1S/C32H45ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-37-28-18-19-31(29(33)23-28)38-25-32(36)34-30-17-14-13-16-27(30)24-35-20-22-39-26-35/h13-14,16-20,22-23H,2-12,15,21,24-26H2,1H3,(H,34,36)
InChIKeyMMQDEIDEFYECAE-UHFFFAOYSA-N
MW573.24 g/mol
LogP9.41
Rot. Bonds20

About 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide

2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (PubChem CID 57297568) has the molecular formula C32H45ClN2O3S and a molecular weight of 573.24 g/mol. Its IUPAC name is 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
PubChem CID57297568
Molecular FormulaC32H45ClN2O3S
Molecular Weight573.24 g/mol
Exact Mass572.28
IUPAC Name2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
SMILESCCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CN2C=CSC2)c(Cl)c1
InChIInChI=1S/C32H45ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-37-28-18-19-31(29(33)23-28)38-25-32(36)34-30-17-14-13-16-27(30)24-35-20-22-39-26-35/h13-14,16-20,22-23H,2-12,15,21,24-26H2,1H3,(H,34,36)
InChIKeyMMQDEIDEFYECAE-UHFFFAOYSA-N
XLogP9.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.24
LogP ≤ 59.41
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-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 56999400
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343000
(3-chloro-4-dodecoxyphenyl) [2-(2H-1,3-thiazol-3-ylmethyl)phenyl] hydrogen phosphate
CID 57198455
2-(3-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173343321
1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57093431
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]acetamide
CID 19924329
2-(2-chloro-4-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57281148
1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342549
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57244962
2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57081441
2-(3-fluoro-4-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342567
2-(4-methoxy-3-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57315785

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide (CID 57297568) is 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(OCC(=O)Nc2ccccc2CN2C=CSC2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
The InChIKey is MMQDEIDEFYECAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-37-28-18-19-31(29(33)23-28)38-25-32(36)34-30-17-14-13-16-27(30)24-35-20-22-39-26-35/h13-14,16-20,22-23H,2-12,15,21,24-26H2,1H3,(H,34,36).
What are the key properties of 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide?
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide has a molecular weight of 573.24 g/mol, XLogP of 9.41, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 57297568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).