1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C22H31ClN6O2S — CID 23138164

IUPAC1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILES[H]/N=c1\scc(CN2CCN(C(=O)C(NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)n1C
InChIInChI=1S/C22H31ClN6O2S/c1-22(2,3)18(26-21(31)25-16-7-5-15(23)6-8-16)19(30)29-11-9-28(10-12-29)13-17-14-32-20(24)27(17)4/h5-8,14,18,24H,9-13H2,1-4H3,(H2,25,26,31)/b24-20-
InChIKeyZFDYULHPRGYNNE-GFMRDNFCSA-N
MW479.05 g/mol
LogP3.10
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 23138164) has the molecular formula C22H31ClN6O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID23138164
Molecular FormulaC22H31ClN6O2S
Molecular Weight479.05 g/mol
Exact Mass478.19
IUPAC Name1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILES[H]/N=c1\scc(CN2CCN(C(=O)C(NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)n1C
InChIInChI=1S/C22H31ClN6O2S/c1-22(2,3)18(26-21(31)25-16-7-5-15(23)6-8-16)19(30)29-11-9-28(10-12-29)13-17-14-32-20(24)27(17)4/h5-8,14,18,24H,9-13H2,1-4H3,(H2,25,26,31)/b24-20-
InChIKeyZFDYULHPRGYNNE-GFMRDNFCSA-N
XLogP3.10
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.05
LogP ≤ 53.10
H-Bond Donors ≤ 53
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-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 23138164) is 1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is [H]/N=c1\scc(CN2CCN(C(=O)C(NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)n1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is ZFDYULHPRGYNNE-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H31ClN6O2S/c1-22(2,3)18(26-21(31)25-16-7-5-15(23)6-8-16)19(30)29-11-9-28(10-12-29)13-17-14-32-20(24)27(17)4/h5-8,14,18,24H,9-13H2,1-4H3,(H2,25,26,31)/b24-20-.
What are the key properties of 1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 479.05 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[4-[(2-imino-3-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 23138164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).