3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C20H28N4O4S2 — CID 55816994

IUPAC3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N(C)Cc1cnc(C)s1
InChIInChI=1S/C20H28N4O4S2/c1-4-28-19-9-8-17(30(26,27)24-10-6-5-7-11-24)12-18(19)22-20(25)23(3)14-16-13-21-15(2)29-16/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,22,25)
InChIKeyFADASORCZGKHAS-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.69
Rot. Bonds7

About 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 55816994) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID55816994
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC Name3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N(C)Cc1cnc(C)s1
InChIInChI=1S/C20H28N4O4S2/c1-4-28-19-9-8-17(30(26,27)24-10-6-5-7-11-24)12-18(19)22-20(25)23(3)14-16-13-21-15(2)29-16/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,22,25)
InChIKeyFADASORCZGKHAS-UHFFFAOYSA-N
XLogP3.69
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea with MolForge

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Related Compounds

N-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]acetamide
CID 6458874
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethylbenzamide
CID 7761104
3-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 51118580
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 51127906
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbutanamide
CID 26265845
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-6-methylpyridine-2-carboxamide
CID 30748290
trans-(1R,2R)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-2-methylcyclopropane-1-carboxamide
CID 8892125
2-(3,4-dichlorophenyl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4801115
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbenzamide
CID 7761111
1-(cyclopropanecarbonyl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 55630754
methyl 4-[(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 26265691
N-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 6492327

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 55816994) is 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)N(C)Cc1cnc(C)s1.
What is the InChIKey of 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is FADASORCZGKHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-4-28-19-9-8-17(30(26,27)24-10-6-5-7-11-24)12-18(19)22-20(25)23(3)14-16-13-21-15(2)29-16/h8-9,12-13H,4-7,10-11,14H2,1-3H3,(H,22,25).
What are the key properties of 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 452.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 55816994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).