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

C20H27ClN6O2S — CID 23138233

IUPAC3-(4-chlorophenyl)-1-methyl-1-[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)CN(C)C(=O)Nc3ccc(Cl)cc3)CC2)n1C
InChIInChI=1S/C20H27ClN6O2S/c1-22-20-25(3)17(14-30-20)12-26-8-10-27(11-9-26)18(28)13-24(2)19(29)23-16-6-4-15(21)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,23,29)/b22-20-
InChIKeyOFYMMBCWAQQQQJ-XDOYNYLZSA-N
MW451.00 g/mol
LogP2.08
Rot. Bonds5

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

3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea (PubChem CID 23138233) has the molecular formula C20H27ClN6O2S and a molecular weight of 451.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea
PubChem CID23138233
Molecular FormulaC20H27ClN6O2S
Molecular Weight451.00 g/mol
Exact Mass450.16
IUPAC Name3-(4-chlorophenyl)-1-methyl-1-[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)CN(C)C(=O)Nc3ccc(Cl)cc3)CC2)n1C
InChIInChI=1S/C20H27ClN6O2S/c1-22-20-25(3)17(14-30-20)12-26-8-10-27(11-9-26)18(28)13-24(2)19(29)23-16-6-4-15(21)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,23,29)/b22-20-
InChIKeyOFYMMBCWAQQQQJ-XDOYNYLZSA-N
XLogP2.08
TPSA73.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 52.08
H-Bond Donors ≤ 51
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 3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea (CID 23138233) is 3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-1-[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)CN(C)C(=O)Nc3ccc(Cl)cc3)CC2)n1C.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
The InChIKey is OFYMMBCWAQQQQJ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H27ClN6O2S/c1-22-20-25(3)17(14-30-20)12-26-8-10-27(11-9-26)18(28)13-24(2)19(29)23-16-6-4-15(21)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,23,29)/b22-20-.
What are the key properties of 3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea?
3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea has a molecular weight of 451.00 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-1-[2-[4-[(3-methyl-2-methylimino-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]urea is sourced from PubChem (CID 23138233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).