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

C20H33ClN4O2S — CID 88985986

IUPAC3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea
SMILESCCCCC(=O)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCCCC2)CC1
InChIInChI=1S/C20H33ClN4O2S/c1-2-3-9-18(26)24-12-10-16(11-13-24)25(15-7-5-4-6-8-15)20(27)23-19-22-14-17(21)28-19/h15-17H,2-14H2,1H3,(H,22,23,27)
InChIKeyJJZNTJBBKBMIIX-UHFFFAOYSA-N
MW429.03 g/mol
LogP4.18
Rot. Bonds5

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

3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea (PubChem CID 88985986) has the molecular formula C20H33ClN4O2S and a molecular weight of 429.03 g/mol. Its IUPAC name is 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea
PubChem CID88985986
Molecular FormulaC20H33ClN4O2S
Molecular Weight429.03 g/mol
Exact Mass428.20
IUPAC Name3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea
SMILESCCCCC(=O)N1CCC(N(C(=O)NC2=NCC(Cl)S2)C2CCCCC2)CC1
InChIInChI=1S/C20H33ClN4O2S/c1-2-3-9-18(26)24-12-10-16(11-13-24)25(15-7-5-4-6-8-15)20(27)23-19-22-14-17(21)28-19/h15-17H,2-14H2,1H3,(H,22,23,27)
InChIKeyJJZNTJBBKBMIIX-UHFFFAOYSA-N
XLogP4.18
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.03
LogP ≤ 54.18
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-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea?
The IUPAC name of 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea (CID 88985986) is 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea?
The canonical SMILES for 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea is CCCCC(=O)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-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea?
The InChIKey is JJZNTJBBKBMIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4O2S/c1-2-3-9-18(26)24-12-10-16(11-13-24)25(15-7-5-4-6-8-15)20(27)23-19-22-14-17(21)28-19/h15-17H,2-14H2,1H3,(H,22,23,27).
What are the key properties of 3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea?
3-(5-chloro-4,5-dihydro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea has a molecular weight of 429.03 g/mol, XLogP of 4.18, 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-cyclohexyl-1-(1-pentanoylpiperidin-4-yl)urea is sourced from PubChem (CID 88985986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).