3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea

C21H35ClN4O2S — CID 88985951

IUPAC3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea
SMILESCCCCC(=O)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCC(C)CC2)CC1
InChIInChI=1S/C21H35ClN4O2S/c1-3-4-5-19(27)25-12-10-17(11-13-25)26(16-8-6-15(2)7-9-16)21(28)24-20-23-14-18(22)29-20/h15-18H,3-14H2,1-2H3,(H,23,24,28)
InChIKeyVYPXMIXQXORSPB-UHFFFAOYSA-N
MW443.06 g/mol
LogP4.43
Rot. Bonds5

About 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea

3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea (PubChem CID 88985951) has the molecular formula C21H35ClN4O2S and a molecular weight of 443.06 g/mol. Its IUPAC name is 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea
PubChem CID88985951
Molecular FormulaC21H35ClN4O2S
Molecular Weight443.06 g/mol
Exact Mass442.22
IUPAC Name3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea
SMILESCCCCC(=O)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCC(C)CC2)CC1
InChIInChI=1S/C21H35ClN4O2S/c1-3-4-5-19(27)25-12-10-17(11-13-25)26(16-8-6-15(2)7-9-16)21(28)24-20-23-14-18(22)29-20/h15-18H,3-14H2,1-2H3,(H,23,24,28)
InChIKeyVYPXMIXQXORSPB-UHFFFAOYSA-N
XLogP4.43
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.06
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea?
The IUPAC name of 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea (CID 88985951) is 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea?
The canonical SMILES for 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea is CCCCC(=O)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCC(C)CC2)CC1.
What is the InChIKey of 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea?
The InChIKey is VYPXMIXQXORSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN4O2S/c1-3-4-5-19(27)25-12-10-17(11-13-25)26(16-8-6-15(2)7-9-16)21(28)24-20-23-14-18(22)29-20/h15-18H,3-14H2,1-2H3,(H,23,24,28).
What are the key properties of 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea?
3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea has a molecular weight of 443.06 g/mol, XLogP of 4.43, 5 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-(4-methylcyclohexyl)-1-(1-pentanoylpiperidin-4-yl)urea is sourced from PubChem (CID 88985951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).