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

C19H23ClN4O2S — CID 165119998

IUPAC3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea
SMILESCc1cc(CNC(=O)N(C)[C@@H]2CCCN(C(=O)c3nccs3)C2)ccc1Cl
InChIInChI=1S/C19H23ClN4O2S/c1-13-10-14(5-6-16(13)20)11-22-19(26)23(2)15-4-3-8-24(12-15)18(25)17-21-7-9-27-17/h5-7,9-10,15H,3-4,8,11-12H2,1-2H3,(H,22,26)/t15-/m1/s1
InChIKeySDQCVFSGDOPHMG-OAHLLOKOSA-N
MW406.94 g/mol
LogP3.55
Rot. Bonds4

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

3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea (PubChem CID 165119998) has the molecular formula C19H23ClN4O2S and a molecular weight of 406.94 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea
PubChem CID165119998
Molecular FormulaC19H23ClN4O2S
Molecular Weight406.94 g/mol
Exact Mass406.12
IUPAC Name3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea
SMILESCc1cc(CNC(=O)N(C)[C@@H]2CCCN(C(=O)c3nccs3)C2)ccc1Cl
InChIInChI=1S/C19H23ClN4O2S/c1-13-10-14(5-6-16(13)20)11-22-19(26)23(2)15-4-3-8-24(12-15)18(25)17-21-7-9-27-17/h5-7,9-10,15H,3-4,8,11-12H2,1-2H3,(H,22,26)/t15-/m1/s1
InChIKeySDQCVFSGDOPHMG-OAHLLOKOSA-N
XLogP3.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea?
The IUPAC name of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea (CID 165119998) is 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea.
What is the SMILES notation for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea?
The canonical SMILES for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea is Cc1cc(CNC(=O)N(C)[C@@H]2CCCN(C(=O)c3nccs3)C2)ccc1Cl.
What is the InChIKey of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea?
The InChIKey is SDQCVFSGDOPHMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23ClN4O2S/c1-13-10-14(5-6-16(13)20)11-22-19(26)23(2)15-4-3-8-24(12-15)18(25)17-21-7-9-27-17/h5-7,9-10,15H,3-4,8,11-12H2,1-2H3,(H,22,26)/t15-/m1/s1.
What are the key properties of 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea?
3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea has a molecular weight of 406.94 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methylphenyl)methyl]-1-methyl-1-[(3R)-1-(1,3-thiazole-2-carbonyl)piperidin-3-yl]urea is sourced from PubChem (CID 165119998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).