1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea

C19H25ClN6O2S — CID 23138311

IUPAC1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea
SMILESC/N=c1\scc(CN2CCN(C(=O)CNC(=O)Nc3ccc(Cl)cc3)CC2)n1C
InChIInChI=1S/C19H25ClN6O2S/c1-21-19-24(2)16(13-29-19)12-25-7-9-26(10-8-25)17(27)11-22-18(28)23-15-5-3-14(20)4-6-15/h3-6,13H,7-12H2,1-2H3,(H2,22,23,28)/b21-19-
InChIKeyWZOHHSFPWGEBQE-VZCXRCSSSA-N
MW436.97 g/mol
LogP1.74
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea

1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea (PubChem CID 23138311) has the molecular formula C19H25ClN6O2S and a molecular weight of 436.97 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea
PubChem CID23138311
Molecular FormulaC19H25ClN6O2S
Molecular Weight436.97 g/mol
Exact Mass436.14
IUPAC Name1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea
SMILESC/N=c1\scc(CN2CCN(C(=O)CNC(=O)Nc3ccc(Cl)cc3)CC2)n1C
InChIInChI=1S/C19H25ClN6O2S/c1-21-19-24(2)16(13-29-19)12-25-7-9-26(10-8-25)17(27)11-22-18(28)23-15-5-3-14(20)4-6-15/h3-6,13H,7-12H2,1-2H3,(H2,22,23,28)/b21-19-
InChIKeyWZOHHSFPWGEBQE-VZCXRCSSSA-N
XLogP1.74
TPSA81.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea (CID 23138311) is 1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea is C/N=c1\scc(CN2CCN(C(=O)CNC(=O)Nc3ccc(Cl)cc3)CC2)n1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
The InChIKey is WZOHHSFPWGEBQE-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H25ClN6O2S/c1-21-19-24(2)16(13-29-19)12-25-7-9-26(10-8-25)17(27)11-22-18(28)23-15-5-3-14(20)4-6-15/h3-6,13H,7-12H2,1-2H3,(H2,22,23,28)/b21-19-.
What are the key properties of 1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 436.97 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 23138311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).