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

C23H32IN5O2S — CID 70841274

IUPAC1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea
SMILESC/N=c1\sccn1CC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(I)cc2)C(C)(C)C)CC1
InChIInChI=1S/C23H32IN5O2S/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
InChIKeyPLZWVLHAIOFEJP-NWIBBQCFSA-N
MW569.51 g/mol
LogP4.16
Rot. Bonds5

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

1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea (PubChem CID 70841274) has the molecular formula C23H32IN5O2S and a molecular weight of 569.51 g/mol. Its IUPAC name is 1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea.

Molecular Properties

Compound Name1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea
PubChem CID70841274
Molecular FormulaC23H32IN5O2S
Molecular Weight569.51 g/mol
Exact Mass569.13
IUPAC Name1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea
SMILESC/N=c1\sccn1CC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(I)cc2)C(C)(C)C)CC1
InChIInChI=1S/C23H32IN5O2S/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
InChIKeyPLZWVLHAIOFEJP-NWIBBQCFSA-N
XLogP4.16
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea?
The IUPAC name of 1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea (CID 70841274) is 1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea.
What is the SMILES notation for 1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea?
The canonical SMILES for 1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea is C/N=c1\sccn1CC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(I)cc2)C(C)(C)C)CC1.
What is the InChIKey of 1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea?
The InChIKey is PLZWVLHAIOFEJP-NWIBBQCFSA-N. The full InChI is InChI=1S/C23H32IN5O2S/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-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea?
1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea has a molecular weight of 569.51 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3,3-dimethyl-1-[4-[(2-methylimino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-1-oxobutan-2-yl]-3-(4-iodophenyl)urea is sourced from PubChem (CID 70841274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).