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

C33H47N3O3S — CID 57053445

IUPAC1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
SMILESCCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)=O
InChIInChI=1S/C33H47N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-39-32-30(27(2)37)16-15-17-31(32)35-33(38)34-29-20-18-28(19-21-29)25-36-22-24-40-26-36/h15-22,24H,3-14,23,25-26H2,1-2H3,(H2,34,35,38)
InChIKeyCGYKPVDOFLUOSD-UHFFFAOYSA-N
MW565.82 g/mol
LogP9.59
Rot. Bonds19

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

1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea (PubChem CID 57053445) has the molecular formula C33H47N3O3S and a molecular weight of 565.82 g/mol. Its IUPAC name is 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
PubChem CID57053445
Molecular FormulaC33H47N3O3S
Molecular Weight565.82 g/mol
Exact Mass565.33
IUPAC Name1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea
SMILESCCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)=O
InChIInChI=1S/C33H47N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-39-32-30(27(2)37)16-15-17-31(32)35-33(38)34-29-20-18-28(19-21-29)25-36-22-24-40-26-36/h15-22,24H,3-14,23,25-26H2,1-2H3,(H2,34,35,38)
InChIKeyCGYKPVDOFLUOSD-UHFFFAOYSA-N
XLogP9.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 59.59
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

1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342925
2-(3-acetyl-2-hexadecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57167913
2-(3-acetyl-2-tetradecoxyphenyl)-N-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342922
2-(3-chloro-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 57057372
2-(3-tert-butyl-2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide;hydrobromide
CID 173342318
2-(2-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173342287
N-(3-tert-butyl-2-tetradecoxyphenyl)-4-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173343390
2-(4-tetradecoxyphenyl)-N-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]acetamide
CID 173343056
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl]urea
CID 19924027
1-(2-chloro-4-tetradecoxyphenyl)-3-[3-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea;hydrobromide
CID 173342549
1-(3-methoxy-2-tetradecoxyphenyl)-3-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]urea;hydrobromide
CID 173356672
N-(3-chloro-2-tetradecoxyphenyl)-3-(2H-1,3-thiazol-3-ylmethyl)benzamide;hydrobromide
CID 173342645

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea?
The IUPAC name of 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea (CID 57053445) is 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea is CCCCCCCCCCCCCCOc1c(NC(=O)Nc2ccc(CN3C=CSC3)cc2)cccc1C(C)=O.
What is the InChIKey of 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea?
The InChIKey is CGYKPVDOFLUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-23-39-32-30(27(2)37)16-15-17-31(32)35-33(38)34-29-20-18-28(19-21-29)25-36-22-24-40-26-36/h15-22,24H,3-14,23,25-26H2,1-2H3,(H2,34,35,38).
What are the key properties of 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea?
1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea has a molecular weight of 565.82 g/mol, XLogP of 9.59, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2-tetradecoxyphenyl)-3-[4-(2H-1,3-thiazol-3-ylmethyl)phenyl]urea is sourced from PubChem (CID 57053445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).