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

C22H32N4O4S — CID 53186994

IUPAC1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)CC1
InChIInChI=1S/C22H32N4O4S/c1-15-6-7-18(14-16(15)2)20-17(3)21(25-31(20,28)29)26-11-8-19(9-12-26)24-22(27)23-10-5-13-30-4/h6-7,14,19H,5,8-13H2,1-4H3,(H2,23,24,27)
InChIKeyZMGVZHLXRIJUJM-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.58
Rot. Bonds6

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

1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea (PubChem CID 53186994) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea
PubChem CID53186994
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)CC1
InChIInChI=1S/C22H32N4O4S/c1-15-6-7-18(14-16(15)2)20-17(3)21(25-31(20,28)29)26-11-8-19(9-12-26)24-22(27)23-10-5-13-30-4/h6-7,14,19H,5,8-13H2,1-4H3,(H2,23,24,27)
InChIKeyZMGVZHLXRIJUJM-UHFFFAOYSA-N
XLogP2.58
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.58
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-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea
CID 53187001
N-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]furan-2-carboxamide
CID 53171431
1-[5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 46338211
1-[1-[5-(4-ethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methylbutyl)urea
CID 53187016
(2S)-N-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]oxolane-2-carboxamide
CID 95102089
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
1-cyclohexyl-3-[1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidin-4-yl]urea
CID 53187036
1-[1-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-propan-2-ylurea
CID 53187057
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
methyl 2-[[1-(4-methyl-1,1-dioxo-5-phenyl-1,2-thiazol-3-yl)piperidin-4-yl]carbamoylamino]propanoate
CID 53186992
N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidine-4-carboxamide
CID 20943213
1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 20887317

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea?
The IUPAC name of 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) is 1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea is COCCCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccc(C)c(C)c3)=C2C)CC1.
What is the InChIKey of 1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea?
The InChIKey is ZMGVZHLXRIJUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-15-6-7-18(14-16(15)2)20-17(3)21(25-31(20,28)29)26-11-8-19(9-12-26)24-22(27)23-10-5-13-30-4/h6-7,14,19H,5,8-13H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea?
1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea has a molecular weight of 448.59 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(3,4-dimethylphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]-3-(3-methoxypropyl)urea is sourced from PubChem (CID 53186994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).