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

C27H33N5OS — CID 169221893

IUPAC1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
SMILESCC(C)(c1ccc(C2CC2)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C27H33N5OS/c1-27(2,22-9-7-21(8-10-22)20-5-6-20)24-18-34-26(30-24)31-25(33)29-17-19-3-11-23(12-4-19)32-15-13-28-14-16-32/h3-4,7-12,18,20,28H,5-6,13-17H2,1-2H3,(H2,29,30,31,33)
InChIKeyZUWMPJKJDOSAKN-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.08
Rot. Bonds7

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

1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea (PubChem CID 169221893) has the molecular formula C27H33N5OS and a molecular weight of 475.66 g/mol. Its IUPAC name is 1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
PubChem CID169221893
Molecular FormulaC27H33N5OS
Molecular Weight475.66 g/mol
Exact Mass475.24
IUPAC Name1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
SMILESCC(C)(c1ccc(C2CC2)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C27H33N5OS/c1-27(2,22-9-7-21(8-10-22)20-5-6-20)24-18-34-26(30-24)31-25(33)29-17-19-3-11-23(12-4-19)32-15-13-28-14-16-32/h3-4,7-12,18,20,28H,5-6,13-17H2,1-2H3,(H2,29,30,31,33)
InChIKeyZUWMPJKJDOSAKN-UHFFFAOYSA-N
XLogP5.08
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{4-[4-(4-Phenyl-piperazin-1-yl)-butyl]-phenyl}-thiazol-2-ylamine
CID 14211445
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
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
(1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 91800552
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea
CID 166631928
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[7-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]heptyl]urea
CID 166634429
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea
CID 166635730
1-[5-(Cyclopropylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-1-methyl-3-(4-phenylphenyl)urea
CID 168289912
N-{4-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl}acetamide
CID 2213076
N-(4-{2-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-ethyl}-1,3-thiazol-2-yl)acetamide
CID 21914923

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea (CID 169221893) is 1-[4-[2-(4-cyclopropylphenyl)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-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea is CC(C)(c1ccc(C2CC2)cc1)c1csc(NC(=O)NCc2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
The InChIKey is ZUWMPJKJDOSAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5OS/c1-27(2,22-9-7-21(8-10-22)20-5-6-20)24-18-34-26(30-24)31-25(33)29-17-19-3-11-23(12-4-19)32-15-13-28-14-16-32/h3-4,7-12,18,20,28H,5-6,13-17H2,1-2H3,(H2,29,30,31,33).
What are the key properties of 1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea?
1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea has a molecular weight of 475.66 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-cyclopropylphenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 169221893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).