1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea

C23H34N4O3S — CID 53187016

IUPAC1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea
SMILESCCc1ccc(C2=C(C)C(N3CCC(NC(=O)NCCC(C)C)CC3)=NS2(=O)=O)cc1
InChIInChI=1S/C23H34N4O3S/c1-5-18-6-8-19(9-7-18)21-17(4)22(26-31(21,29)30)27-14-11-20(12-15-27)25-23(28)24-13-10-16(2)3/h6-9,16,20H,5,10-15H2,1-4H3,(H2,24,25,28)
InChIKeyWYLOHZXFBLCEJO-UHFFFAOYSA-N
MW446.62 g/mol
LogP3.53
Rot. Bonds6

About 1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea

1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea (PubChem CID 53187016) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea
PubChem CID53187016
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea
SMILESCCc1ccc(C2=C(C)C(N3CCC(NC(=O)NCCC(C)C)CC3)=NS2(=O)=O)cc1
InChIInChI=1S/C23H34N4O3S/c1-5-18-6-8-19(9-7-18)21-17(4)22(26-31(21,29)30)27-14-11-20(12-15-27)25-23(28)24-13-10-16(2)3/h6-9,16,20H,5,10-15H2,1-4H3,(H2,24,25,28)
InChIKeyWYLOHZXFBLCEJO-UHFFFAOYSA-N
XLogP3.53
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea
CID 53187001
1-butan-2-yl-3-[1-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea
CID 53187039
1-[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 20943115
1-[1-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-propan-2-ylurea
CID 53187057
(2S)-2-methyl-N-[1-[4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)-1,2-thiazol-3-yl]piperidin-4-yl]butanamide
CID 95102098
1-[5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 46338206
1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea
CID 53186994
1-cyclohexyl-3-[1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidin-4-yl]urea
CID 53187036
3-methyl-N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]thiophene-2-carboxamide
CID 53171402
N-[1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidin-4-yl]-2-thiophen-3-ylacetamide
CID 53171348
N-[1-[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]pyridine-2-carboxamide
CID 53171324
N-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]oxolane-2-carboxamide
CID 53171399

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea (CID 53187016) is 1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea is CCc1ccc(C2=C(C)C(N3CCC(NC(=O)NCCC(C)C)CC3)=NS2(=O)=O)cc1.
What is the InChIKey of 1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea?
The InChIKey is WYLOHZXFBLCEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-5-18-6-8-19(9-7-18)21-17(4)22(26-31(21,29)30)27-14-11-20(12-15-27)25-23(28)24-13-10-16(2)3/h6-9,16,20H,5,10-15H2,1-4H3,(H2,24,25,28).
What are the key properties of 1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea?
1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea has a molecular weight of 446.62 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 53187016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).