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

C20H27ClN6O2S — CID 23138230

IUPAC1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea
SMILESC/N=c1\scc(CN2CCN(C(=O)CCNC(=O)Nc3ccc(Cl)cc3)CC2)n1C
InChIInChI=1S/C20H27ClN6O2S/c1-22-20-25(2)17(14-30-20)13-26-9-11-27(12-10-26)18(28)7-8-23-19(29)24-16-5-3-15(21)4-6-16/h3-6,14H,7-13H2,1-2H3,(H2,23,24,29)/b22-20-
InChIKeyQBYCRYDPIVEYJS-XDOYNYLZSA-N
MW451.00 g/mol
LogP2.13
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea (PubChem CID 23138230) has the molecular formula C20H27ClN6O2S and a molecular weight of 451.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea
PubChem CID23138230
Molecular FormulaC20H27ClN6O2S
Molecular Weight451.00 g/mol
Exact Mass450.16
IUPAC Name1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea
SMILESC/N=c1\scc(CN2CCN(C(=O)CCNC(=O)Nc3ccc(Cl)cc3)CC2)n1C
InChIInChI=1S/C20H27ClN6O2S/c1-22-20-25(2)17(14-30-20)13-26-9-11-27(12-10-26)18(28)7-8-23-19(29)24-16-5-3-15(21)4-6-16/h3-6,14H,7-13H2,1-2H3,(H2,23,24,29)/b22-20-
InChIKeyQBYCRYDPIVEYJS-XDOYNYLZSA-N
XLogP2.13
TPSA81.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 52.13
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-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea (CID 23138230) is 1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea is C/N=c1\scc(CN2CCN(C(=O)CCNC(=O)Nc3ccc(Cl)cc3)CC2)n1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea?
The InChIKey is QBYCRYDPIVEYJS-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H27ClN6O2S/c1-22-20-25(2)17(14-30-20)13-26-9-11-27(12-10-26)18(28)7-8-23-19(29)24-16-5-3-15(21)4-6-16/h3-6,14H,7-13H2,1-2H3,(H2,23,24,29)/b22-20-.
What are the key properties of 1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea?
1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea has a molecular weight of 451.00 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]urea is sourced from PubChem (CID 23138230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).