1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea

C23H27N7O2S — CID 66554017

IUPAC1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea
SMILESNNC(=O)CN1CCN(Cc2csc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C23H27N7O2S/c24-28-21(31)15-30-12-10-29(11-13-30)14-20-16-33-22(25-20)17-6-8-19(9-7-17)27-23(32)26-18-4-2-1-3-5-18/h1-9,16H,10-15,24H2,(H,28,31)(H2,26,27,32)
InChIKeyADKJDMYVODHCAA-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.56
Rot. Bonds7

About 1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea

1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea (PubChem CID 66554017) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea
PubChem CID66554017
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea
SMILESNNC(=O)CN1CCN(Cc2csc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)CC1
InChIInChI=1S/C23H27N7O2S/c24-28-21(31)15-30-12-10-29(11-13-30)14-20-16-33-22(25-20)17-6-8-19(9-7-17)27-23(32)26-18-4-2-1-3-5-18/h1-9,16H,10-15,24H2,(H,28,31)(H2,26,27,32)
InChIKeyADKJDMYVODHCAA-UHFFFAOYSA-N
XLogP2.56
TPSA115.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4,5-difluoro-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[(3-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide
CID 141296897
N-(4-fluorophenyl)-2-[4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 8804931
N-(1-methoxypropan-2-yl)-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 134049511
2-(2-phenyl-1,3-thiazol-4-yl)acetohydrazide
CID 2740630
N,N-dimethyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetamide
CID 37105671
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 42314937
N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 30040462
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470
N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-[4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]acetamide;hydrochloride
CID 141296923
4-[[2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 30485988
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
N-benzyl-N-cyclopropyl-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 60501987

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea (CID 66554017) is 1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea is NNC(=O)CN1CCN(Cc2csc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea?
The InChIKey is ADKJDMYVODHCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c24-28-21(31)15-30-12-10-29(11-13-30)14-20-16-33-22(25-20)17-6-8-19(9-7-17)27-23(32)26-18-4-2-1-3-5-18/h1-9,16H,10-15,24H2,(H,28,31)(H2,26,27,32).
What are the key properties of 1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea?
1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea has a molecular weight of 465.58 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 66554017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).