3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C20H27FN4OS — CID 51118786

IUPAC3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CN(C)C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)s1
InChIInChI=1S/C20H27FN4OS/c1-14-22-12-17(27-14)13-24(2)20(26)23-15-9-10-19(18(21)11-15)25(3)16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3,(H,23,26)
InChIKeyHXVUSURDMZQJQE-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.02
Rot. Bonds5

About 3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 51118786) has the molecular formula C20H27FN4OS and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID51118786
Molecular FormulaC20H27FN4OS
Molecular Weight390.53 g/mol
Exact Mass390.19
IUPAC Name3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CN(C)C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)s1
InChIInChI=1S/C20H27FN4OS/c1-14-22-12-17(27-14)13-24(2)20(26)23-15-9-10-19(18(21)11-15)25(3)16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3,(H,23,26)
InChIKeyHXVUSURDMZQJQE-UHFFFAOYSA-N
XLogP5.02
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 51118786) is 3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1ncc(CN(C)C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)s1.
What is the InChIKey of 3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is HXVUSURDMZQJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4OS/c1-14-22-12-17(27-14)13-24(2)20(26)23-15-9-10-19(18(21)11-15)25(3)16-7-5-4-6-8-16/h9-12,16H,4-8,13H2,1-3H3,(H,23,26).
What are the key properties of 3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 390.53 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 51118786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).