1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea

C24H32FN3O2S — CID 141165523

IUPAC1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)N(C1CCCCCC1)C1CCC(COc2ccc(F)cc2)CC1
InChIInChI=1S/C24H32FN3O2S/c25-19-9-13-22(14-10-19)30-17-18-7-11-21(12-8-18)28(20-5-3-1-2-4-6-20)24(29)27-23-26-15-16-31-23/h9-10,13-16,18,20-21H,1-8,11-12,17H2,(H,26,27,29)
InChIKeyFRXCIPDFWCPJER-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.48
Rot. Bonds6

About 1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea

1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 141165523) has the molecular formula C24H32FN3O2S and a molecular weight of 445.60 g/mol. Its IUPAC name is 1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID141165523
Molecular FormulaC24H32FN3O2S
Molecular Weight445.60 g/mol
Exact Mass445.22
IUPAC Name1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(Nc1nccs1)N(C1CCCCCC1)C1CCC(COc2ccc(F)cc2)CC1
InChIInChI=1S/C24H32FN3O2S/c25-19-9-13-22(14-10-19)30-17-18-7-11-21(12-8-18)28(20-5-3-1-2-4-6-20)24(29)27-23-26-15-16-31-23/h9-10,13-16,18,20-21H,1-8,11-12,17H2,(H,26,27,29)
InChIKeyFRXCIPDFWCPJER-UHFFFAOYSA-N
XLogP6.48
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea (CID 141165523) is 1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea is O=C(Nc1nccs1)N(C1CCCCCC1)C1CCC(COc2ccc(F)cc2)CC1.
What is the InChIKey of 1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is FRXCIPDFWCPJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O2S/c25-19-9-13-22(14-10-19)30-17-18-7-11-21(12-8-18)28(20-5-3-1-2-4-6-20)24(29)27-23-26-15-16-31-23/h9-10,13-16,18,20-21H,1-8,11-12,17H2,(H,26,27,29).
What are the key properties of 1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea?
1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 445.60 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-1-[4-[(4-fluorophenoxy)methyl]cyclohexyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 141165523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).