1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea

C23H22Cl2N4O2S — CID 167791223

IUPAC1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)NC1CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C23H22Cl2N4O2S/c24-17-8-9-19(25)16(11-17)12-18-13-26-23(32-18)28-22(31)27-20-7-4-10-29(21(20)30)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13,20H,4,7,10,12,14H2,(H2,26,27,28,31)
InChIKeyKTLDTVREYNOSLF-UHFFFAOYSA-N
MW489.43 g/mol
LogP5.35
Rot. Bonds6

About 1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea

1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 167791223) has the molecular formula C23H22Cl2N4O2S and a molecular weight of 489.43 g/mol. Its IUPAC name is 1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea
PubChem CID167791223
Molecular FormulaC23H22Cl2N4O2S
Molecular Weight489.43 g/mol
Exact Mass488.08
IUPAC Name1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)NC1CCCN(Cc2ccccc2)C1=O
InChIInChI=1S/C23H22Cl2N4O2S/c24-17-8-9-19(25)16(11-17)12-18-13-26-23(32-18)28-22(31)27-20-7-4-10-29(21(20)30)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13,20H,4,7,10,12,14H2,(H2,26,27,28,31)
InChIKeyKTLDTVREYNOSLF-UHFFFAOYSA-N
XLogP5.35
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea (CID 167791223) is 1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea is O=C(Nc1ncc(Cc2cc(Cl)ccc2Cl)s1)NC1CCCN(Cc2ccccc2)C1=O.
What is the InChIKey of 1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is KTLDTVREYNOSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2S/c24-17-8-9-19(25)16(11-17)12-18-13-26-23(32-18)28-22(31)27-20-7-4-10-29(21(20)30)14-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,13,20H,4,7,10,12,14H2,(H2,26,27,28,31).
What are the key properties of 1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea?
1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 489.43 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-oxopiperidin-3-yl)-3-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 167791223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).