1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea

C16H21N3O4S2 — CID 11326568

IUPAC1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCCCO)sc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H21N3O4S2/c1-11-14(12-5-7-13(8-6-12)25(2,22)23)24-16(18-11)19-15(21)17-9-3-4-10-20/h5-8,20H,3-4,9-10H2,1-2H3,(H2,17,18,19,21)
InChIKeyGMIMAQAXUMQRNP-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.42
Rot. Bonds7

About 1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea

1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea (PubChem CID 11326568) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
PubChem CID11326568
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Name1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCCCO)sc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H21N3O4S2/c1-11-14(12-5-7-13(8-6-12)25(2,22)23)24-16(18-11)19-15(21)17-9-3-4-10-20/h5-8,20H,3-4,9-10H2,1-2H3,(H2,17,18,19,21)
InChIKeyGMIMAQAXUMQRNP-UHFFFAOYSA-N
XLogP2.42
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-hydroxypropyl)urea
CID 86598419
N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide
CID 11477412
ethyl 3-[[4-methyl-5-(3-methylsulfonylphenyl)-1,3-thiazol-2-yl]carbamoylamino]propanoate
CID 86598447
1-ethyl-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 86598413
1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]urea
CID 87292280
methyl 4-[2-[[3-(2,2-difluoroethylamino)-3-oxopropyl]carbamoylamino]-4-methyl-1,3-thiazol-5-yl]benzoate
CID 23585003
1-[5-(2-tert-butylpyrimidin-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-(2-hydroxyethyl)urea
CID 87306595
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 41139655
1-[5-[3-[2-(dimethylamino)ethyl-methylamino]-4-methylsulfonylphenyl]-4-methyl-1,3-thiazol-2-yl]-3-ethylurea
CID 86598414
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
N-[5-[3-(2-hydroxyethylsulfamoyl)phenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87061286
tert-butyl 2-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]acetate
CID 11454701

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea (CID 11326568) is 1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NCCCCO)sc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea?
The InChIKey is GMIMAQAXUMQRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-11-14(12-5-7-13(8-6-12)25(2,22)23)24-16(18-11)19-15(21)17-9-3-4-10-20/h5-8,20H,3-4,9-10H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea?
1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea has a molecular weight of 383.50 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-3-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11326568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).