1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea

C20H23N5O2S — CID 44534068

IUPAC1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1N1CCN(C)CC1
InChIInChI=1S/C20H23N5O2S/c1-24-9-11-25(12-10-24)16-13-14(7-8-17(16)27-2)21-19(26)23-20-22-15-5-3-4-6-18(15)28-20/h3-8,13H,9-12H2,1-2H3,(H2,21,22,23,26)
InChIKeyCPEPAGZFFVLAIC-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.70
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea

1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 44534068) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID44534068
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1N1CCN(C)CC1
InChIInChI=1S/C20H23N5O2S/c1-24-9-11-25(12-10-24)16-13-14(7-8-17(16)27-2)21-19(26)23-20-22-15-5-3-4-6-18(15)28-20/h3-8,13H,9-12H2,1-2H3,(H2,21,22,23,26)
InChIKeyCPEPAGZFFVLAIC-UHFFFAOYSA-N
XLogP3.70
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea (CID 44534068) is 1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea is COc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1N1CCN(C)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is CPEPAGZFFVLAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-24-9-11-25(12-10-24)16-13-14(7-8-17(16)27-2)21-19(26)23-20-22-15-5-3-4-6-18(15)28-20/h3-8,13H,9-12H2,1-2H3,(H2,21,22,23,26).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 397.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 44534068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).