1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea

C32H47N3O3S — CID 57093431

IUPAC1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
SMILESCCCCCCCCCCCCCCOc1cc(NC(=O)Nc2ccccc2CN2C=CSC2)ccc1OC
InChIInChI=1S/C32H47N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-31-24-28(19-20-30(31)37-2)33-32(36)34-29-18-15-14-17-27(29)25-35-21-23-39-26-35/h14-15,17-21,23-24H,3-13,16,22,25-26H2,1-2H3,(H2,33,34,36)
InChIKeyUPKHKQKDUQXFPA-UHFFFAOYSA-N
MW553.81 g/mol
LogP9.40
Rot. Bonds19

About 1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea

1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea (PubChem CID 57093431) has the molecular formula C32H47N3O3S and a molecular weight of 553.81 g/mol. Its IUPAC name is 1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
PubChem CID57093431
Molecular FormulaC32H47N3O3S
Molecular Weight553.81 g/mol
Exact Mass553.33
IUPAC Name1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
SMILESCCCCCCCCCCCCCCOc1cc(NC(=O)Nc2ccccc2CN2C=CSC2)ccc1OC
InChIInChI=1S/C32H47N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-31-24-28(19-20-30(31)37-2)33-32(36)34-29-18-15-14-17-27(29)25-35-21-23-39-26-35/h14-15,17-21,23-24H,3-13,16,22,25-26H2,1-2H3,(H2,33,34,36)
InChIKeyUPKHKQKDUQXFPA-UHFFFAOYSA-N
XLogP9.40
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.81
LogP ≤ 59.40
H-Bond Donors ≤ 52
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-methoxy-4-tetradecoxyphenyl)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173343321
2-(2-chloro-4-tetradecoxyphenoxy)-N-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57297568
2-(4-methoxy-3-tetradecoxyphenoxy)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57315785
2-(2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173342287
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
CID 57053445
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
CID 57291304
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342925
1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342549
2-(4-methoxy-3-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide;hydrobromide
CID 173343630
N-[2-(4-methoxy-3-tetradecoxyphenyl)ethyl]-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173343532
N-(2-hexadecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343379
1-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-3-(3-tetradecoxyphenyl)urea;hydrobromide
CID 173343411

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea?
The IUPAC name of 1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea (CID 57093431) is 1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea is CCCCCCCCCCCCCCOc1cc(NC(=O)Nc2ccccc2CN2C=CSC2)ccc1OC.
What is the InChIKey of 1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea?
The InChIKey is UPKHKQKDUQXFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-16-22-38-31-24-28(19-20-30(31)37-2)33-32(36)34-29-18-15-14-17-27(29)25-35-21-23-39-26-35/h14-15,17-21,23-24H,3-13,16,22,25-26H2,1-2H3,(H2,33,34,36).
What are the key properties of 1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea?
1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea has a molecular weight of 553.81 g/mol, XLogP of 9.40, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-tetradecoxyphenyl)-3-[2-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea is sourced from PubChem (CID 57093431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).