1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride

C23H27Cl2N5O2S — CID 44533284

IUPAC1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride
SMILESCOc1ccc(NC(=O)Nc2nc(-c3ccc(Cl)c(C)c3)cs2)cc1N1CCN(C)CC1.Cl
InChIInChI=1S/C23H26ClN5O2S.ClH/c1-15-12-16(4-6-18(15)24)19-14-32-23(26-19)27-22(30)25-17-5-7-21(31-3)20(13-17)29-10-8-28(2)9-11-29;/h4-7,12-14H,8-11H2,1-3H3,(H2,25,26,27,30);1H
InChIKeyAORBOEXILBMCHM-UHFFFAOYSA-N
MW508.48 g/mol
LogP5.60
Rot. Bonds5

About 1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride

1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride (PubChem CID 44533284) has the molecular formula C23H27Cl2N5O2S and a molecular weight of 508.48 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride
PubChem CID44533284
Molecular FormulaC23H27Cl2N5O2S
Molecular Weight508.48 g/mol
Exact Mass507.13
IUPAC Name1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride
SMILESCOc1ccc(NC(=O)Nc2nc(-c3ccc(Cl)c(C)c3)cs2)cc1N1CCN(C)CC1.Cl
InChIInChI=1S/C23H26ClN5O2S.ClH/c1-15-12-16(4-6-18(15)24)19-14-32-23(26-19)27-22(30)25-17-5-7-21(31-3)20(13-17)29-10-8-28(2)9-11-29;/h4-7,12-14H,8-11H2,1-3H3,(H2,25,26,27,30);1H
InChIKeyAORBOEXILBMCHM-UHFFFAOYSA-N
XLogP5.60
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride?
The IUPAC name of 1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride (CID 44533284) is 1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride?
The canonical SMILES for 1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride is COc1ccc(NC(=O)Nc2nc(-c3ccc(Cl)c(C)c3)cs2)cc1N1CCN(C)CC1.Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride?
The InChIKey is AORBOEXILBMCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S.ClH/c1-15-12-16(4-6-18(15)24)19-14-32-23(26-19)27-22(30)25-17-5-7-21(31-3)20(13-17)29-10-8-28(2)9-11-29;/h4-7,12-14H,8-11H2,1-3H3,(H2,25,26,27,30);1H.
What are the key properties of 1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride?
1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride has a molecular weight of 508.48 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methylphenyl)-1,3-thiazol-2-yl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea;hydrochloride is sourced from PubChem (CID 44533284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).