3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea

C20H31ClN4O2S — CID 88986001

IUPAC3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea
SMILESO=C(C1CCC1)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCCCC2)CC1
InChIInChI=1S/C20H31ClN4O2S/c21-17-13-22-19(28-17)23-20(27)25(15-7-2-1-3-8-15)16-9-11-24(12-10-16)18(26)14-5-4-6-14/h14-17H,1-13H2,(H,22,23,27)
InChIKeyOABFTLHQWIDYLY-UHFFFAOYSA-N
MW427.01 g/mol
LogP3.79
Rot. Bonds3

About 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea

3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea (PubChem CID 88986001) has the molecular formula C20H31ClN4O2S and a molecular weight of 427.01 g/mol. Its IUPAC name is 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea.

Molecular Properties

Compound Name3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea
PubChem CID88986001
Molecular FormulaC20H31ClN4O2S
Molecular Weight427.01 g/mol
Exact Mass426.19
IUPAC Name3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea
SMILESO=C(C1CCC1)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCCCC2)CC1
InChIInChI=1S/C20H31ClN4O2S/c21-17-13-22-19(28-17)23-20(27)25(15-7-2-1-3-8-15)16-9-11-24(12-10-16)18(26)14-5-4-6-14/h14-17H,1-13H2,(H,22,23,27)
InChIKeyOABFTLHQWIDYLY-UHFFFAOYSA-N
XLogP3.79
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.01
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea
CID 88985986
3-[[(E)-2-chloroethenyl]carbamothioyl]-1-cyclohexyl-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]urea
CID 143074837
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cycloheptyl(thiomorpholin-4-yl)methanone
CID 71934333
1-[1-[1-(cyclobutanecarbonyl)piperidin-4-yl]piperidin-4-yl]-1-cyclohexylurea
CID 70308947
1-(cyclohexanecarbonyl)piperidine-4-carbaldehyde
CID 18352871
1-(1-acetylpiperidin-4-yl)-1-cyclohexyl-3-(1,3-thiazol-2-yl)urea;ethane
CID 91342895
3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,1-diethylurea
CID 108563875
cyclopentyl-[4-(methylamino)piperidin-1-yl]methanone
CID 60820118

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea?
The IUPAC name of 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea (CID 88986001) is 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea.
What is the SMILES notation for 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea?
The canonical SMILES for 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea is O=C(C1CCC1)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCCCC2)CC1.
What is the InChIKey of 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea?
The InChIKey is OABFTLHQWIDYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O2S/c21-17-13-22-19(28-17)23-20(27)25(15-7-2-1-3-8-15)16-9-11-24(12-10-16)18(26)14-5-4-6-14/h14-17H,1-13H2,(H,22,23,27).
What are the key properties of 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea?
3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea has a molecular weight of 427.01 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-1-cyclohexylurea is sourced from PubChem (CID 88986001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).