1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea

C24H28IN5OS — CID 171407695

IUPAC1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
SMILESCC(C)(c1ccc(I)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C24H28IN5OS/c1-24(2,18-5-7-19(25)8-6-18)21-16-32-23(28-21)29-22(31)27-15-17-3-9-20(10-4-17)30-13-11-26-12-14-30/h3-10,16,26H,11-15H2,1-2H3,(H2,27,28,29,31)
InChIKeyKHGJWAOJTPKDDM-UHFFFAOYSA-N
MW561.49 g/mol
LogP4.80
Rot. Bonds6

About 1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea

1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea (PubChem CID 171407695) has the molecular formula C24H28IN5OS and a molecular weight of 561.49 g/mol. Its IUPAC name is 1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
PubChem CID171407695
Molecular FormulaC24H28IN5OS
Molecular Weight561.49 g/mol
Exact Mass561.11
IUPAC Name1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
SMILESCC(C)(c1ccc(I)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C24H28IN5OS/c1-24(2,18-5-7-19(25)8-6-18)21-16-32-23(28-21)29-22(31)27-15-17-3-9-20(10-4-17)30-13-11-26-12-14-30/h3-10,16,26H,11-15H2,1-2H3,(H2,27,28,29,31)
InChIKeyKHGJWAOJTPKDDM-UHFFFAOYSA-N
XLogP4.80
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.49
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-1-[4-methyl-5-(methylsulfamoyl)thiazol-2-yl]-3-(4-phenylphenyl)urea
CID 491975
N-[4-[2-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 21915171
4-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 71657336
N-(4-methyl-1,3-thiazol-2-yl)-4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxamide
CID 145486036
N-benzyl-1-({2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}carbonyl)piperidine-4-carboxamide
CID 1096819
N-cyclohexyl-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
CID 1447362
N-[4-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 2554360
N-[4-[2-(1-phenylethylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 4881525
1-[3-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[(2-methylphenyl)methyl]urea
CID 44533692
1-[3-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-(2,2-diphenylethyl)urea
CID 44533694
1-[4-[Amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-(2-methylphenyl)urea
CID 46948327
1-[4-[Amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-(2-phenylethyl)urea
CID 49789725

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea (CID 171407695) is 1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea is CC(C)(c1ccc(I)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The InChIKey is KHGJWAOJTPKDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28IN5OS/c1-24(2,18-5-7-19(25)8-6-18)21-16-32-23(28-21)29-22(31)27-15-17-3-9-20(10-4-17)30-13-11-26-12-14-30/h3-10,16,26H,11-15H2,1-2H3,(H2,27,28,29,31).
What are the key properties of 1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea has a molecular weight of 561.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-iodophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 171407695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).