1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea

C23H32ClN5O2S — CID 58857968

IUPAC1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESC/N=c1\sccn1CC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1
InChIInChI=1S/C23H32ClN5O2S/c1-23(2,3)19(27-21(31)26-18-7-5-17(24)6-8-18)20(30)28-11-9-16(10-12-28)15-29-13-14-32-22(29)25-4/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H2,26,27,31)/b25-22-/t19-/m0/s1
InChIKeyZLDUFIMGCZDHGR-NWIBBQCFSA-N
MW478.06 g/mol
LogP4.21
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea

1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 58857968) has the molecular formula C23H32ClN5O2S and a molecular weight of 478.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea
PubChem CID58857968
Molecular FormulaC23H32ClN5O2S
Molecular Weight478.06 g/mol
Exact Mass477.20
IUPAC Name1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESC/N=c1\sccn1CC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1
InChIInChI=1S/C23H32ClN5O2S/c1-23(2,3)19(27-21(31)26-18-7-5-17(24)6-8-18)20(30)28-11-9-16(10-12-28)15-29-13-14-32-22(29)25-4/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H2,26,27,31)/b25-22-/t19-/m0/s1
InChIKeyZLDUFIMGCZDHGR-NWIBBQCFSA-N
XLogP4.21
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.06
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea (CID 58857968) is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea is C/N=c1\sccn1CC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea?
The InChIKey is ZLDUFIMGCZDHGR-NWIBBQCFSA-N. The full InChI is InChI=1S/C23H32ClN5O2S/c1-23(2,3)19(27-21(31)26-18-7-5-17(24)6-8-18)20(30)28-11-9-16(10-12-28)15-29-13-14-32-22(29)25-4/h5-8,13-14,16,19H,9-12,15H2,1-4H3,(H2,26,27,31)/b25-22-/t19-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 478.06 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 58857968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).