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

C21H24ClFN4O2S — CID 165119602

IUPAC3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea
SMILESCc1cc(CNC(=O)N(C2CC2)[C@@H]2CCCN(C(=O)c3cncs3)C2)c(F)cc1Cl
InChIInChI=1S/C21H24ClFN4O2S/c1-13-7-14(18(23)8-17(13)22)9-25-21(29)27(15-4-5-15)16-3-2-6-26(11-16)20(28)19-10-24-12-30-19/h7-8,10,12,15-16H,2-6,9,11H2,1H3,(H,25,29)/t16-/m1/s1
InChIKeyCHFAMRHSJAXNER-MRXNPFEDSA-N
MW450.97 g/mol
LogP4.22
Rot. Bonds5

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

3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea (PubChem CID 165119602) has the molecular formula C21H24ClFN4O2S and a molecular weight of 450.97 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]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]urea
PubChem CID165119602
Molecular FormulaC21H24ClFN4O2S
Molecular Weight450.97 g/mol
Exact Mass450.13
IUPAC Name3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea
SMILESCc1cc(CNC(=O)N(C2CC2)[C@@H]2CCCN(C(=O)c3cncs3)C2)c(F)cc1Cl
InChIInChI=1S/C21H24ClFN4O2S/c1-13-7-14(18(23)8-17(13)22)9-25-21(29)27(15-4-5-15)16-3-2-6-26(11-16)20(28)19-10-24-12-30-19/h7-8,10,12,15-16H,2-6,9,11H2,1H3,(H,25,29)/t16-/m1/s1
InChIKeyCHFAMRHSJAXNER-MRXNPFEDSA-N
XLogP4.22
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.22
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]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]urea (CID 165119602) is 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]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]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]urea is Cc1cc(CNC(=O)N(C2CC2)[C@@H]2CCCN(C(=O)c3cncs3)C2)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]urea?
The InChIKey is CHFAMRHSJAXNER-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24ClFN4O2S/c1-13-7-14(18(23)8-17(13)22)9-25-21(29)27(15-4-5-15)16-3-2-6-26(11-16)20(28)19-10-24-12-30-19/h7-8,10,12,15-16H,2-6,9,11H2,1H3,(H,25,29)/t16-/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]urea?
3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]urea has a molecular weight of 450.97 g/mol, XLogP of 4.22, 5 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]urea is sourced from PubChem (CID 165119602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).