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

C21H30N4O4S — CID 53187001

IUPAC1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea
SMILESCOCCCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1
InChIInChI=1S/C21H30N4O4S/c1-15-5-7-17(8-6-15)19-16(2)20(24-30(19,27)28)25-12-9-18(10-13-25)23-21(26)22-11-4-14-29-3/h5-8,18H,4,9-14H2,1-3H3,(H2,22,23,26)
InChIKeyIYQCBZSNPHLGLY-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.27
Rot. Bonds6

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

1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea (PubChem CID 53187001) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea
PubChem CID53187001
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea
SMILESCOCCCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1
InChIInChI=1S/C21H30N4O4S/c1-15-5-7-17(8-6-15)19-16(2)20(24-30(19,27)28)25-12-9-18(10-13-25)23-21(26)22-11-4-14-29-3/h5-8,18H,4,9-14H2,1-3H3,(H2,22,23,26)
InChIKeyIYQCBZSNPHLGLY-UHFFFAOYSA-N
XLogP2.27
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.27
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-[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-[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
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-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]oxolane-2-carboxamide
CID 53171399
N-(3-ethoxypropyl)-1-[5-(4-fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidine-4-carboxamide
CID 20943213
(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
N-[1-[5-(4-chlorophenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]pyridine-2-carboxamide
CID 53171324

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea?
The IUPAC name of 1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea (CID 53187001) is 1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea is COCCCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea?
The InChIKey is IYQCBZSNPHLGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15-5-7-17(8-6-15)19-16(2)20(24-30(19,27)28)25-12-9-18(10-13-25)23-21(26)22-11-4-14-29-3/h5-8,18H,4,9-14H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea?
1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea has a molecular weight of 434.56 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[1-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]piperidin-4-yl]urea is sourced from PubChem (CID 53187001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).