3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea

C22H26ClFN4O2S — CID 174350146

IUPAC3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)N(C[C@@H]2CCCN(C(=O)c3cncs3)C2)C2CC2)c(F)cc1Cl
InChIInChI=1S/C22H26ClFN4O2S/c1-14-7-16(19(24)8-18(14)23)9-26-22(30)28(17-4-5-17)12-15-3-2-6-27(11-15)21(29)20-10-25-13-31-20/h7-8,10,13,15,17H,2-6,9,11-12H2,1H3,(H,26,30)/t15-/m1/s1
InChIKeyLXAGCROHWPUUCQ-OAHLLOKOSA-N
MW464.99 g/mol
LogP4.47
Rot. Bonds6

About 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea

3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea (PubChem CID 174350146) has the molecular formula C22H26ClFN4O2S and a molecular weight of 464.99 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea
PubChem CID174350146
Molecular FormulaC22H26ClFN4O2S
Molecular Weight464.99 g/mol
Exact Mass464.14
IUPAC Name3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)N(C[C@@H]2CCCN(C(=O)c3cncs3)C2)C2CC2)c(F)cc1Cl
InChIInChI=1S/C22H26ClFN4O2S/c1-14-7-16(19(24)8-18(14)23)9-26-22(30)28(17-4-5-17)12-15-3-2-6-27(11-15)21(29)20-10-25-13-31-20/h7-8,10,13,15,17H,2-6,9,11-12H2,1H3,(H,26,30)/t15-/m1/s1
InChIKeyLXAGCROHWPUUCQ-OAHLLOKOSA-N
XLogP4.47
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea?
The IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea (CID 174350146) is 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea.
What is the SMILES notation for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea?
The canonical SMILES for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea is Cc1cc(CNC(=O)N(C[C@@H]2CCCN(C(=O)c3cncs3)C2)C2CC2)c(F)cc1Cl.
What is the InChIKey of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea?
The InChIKey is LXAGCROHWPUUCQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26ClFN4O2S/c1-14-7-16(19(24)8-18(14)23)9-26-22(30)28(17-4-5-17)12-15-3-2-6-27(11-15)21(29)20-10-25-13-31-20/h7-8,10,13,15,17H,2-6,9,11-12H2,1H3,(H,26,30)/t15-/m1/s1.
What are the key properties of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea?
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea has a molecular weight of 464.99 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl]urea is sourced from PubChem (CID 174350146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).