1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C31H37N7O5S2 — CID 44598530

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCCN5CCN(S(C)(=O)=O)CC5)ccc34)cc2)no1
InChIInChI=1S/C31H37N7O5S2/c1-31(2,3)27-19-28(35-43-27)34-29(39)32-22-8-6-21(7-9-22)24-20-38-25-11-10-23(18-26(25)44-30(38)33-24)42-17-5-12-36-13-15-37(16-14-36)45(4,40)41/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,34,35,39)
InChIKeyOHUFQEWUUDFDSC-UHFFFAOYSA-N
MW651.82 g/mol
LogP5.49
Rot. Bonds9

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 44598530) has the molecular formula C31H37N7O5S2 and a molecular weight of 651.82 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID44598530
Molecular FormulaC31H37N7O5S2
Molecular Weight651.82 g/mol
Exact Mass651.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCCN5CCN(S(C)(=O)=O)CC5)ccc34)cc2)no1
InChIInChI=1S/C31H37N7O5S2/c1-31(2,3)27-19-28(35-43-27)34-29(39)32-22-8-6-21(7-9-22)24-20-38-25-11-10-23(18-26(25)44-30(38)33-24)42-17-5-12-36-13-15-37(16-14-36)45(4,40)41/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,34,35,39)
InChIKeyOHUFQEWUUDFDSC-UHFFFAOYSA-N
XLogP5.49
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.82
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 44598530) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCCN5CCN(S(C)(=O)=O)CC5)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is OHUFQEWUUDFDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5S2/c1-31(2,3)27-19-28(35-43-27)34-29(39)32-22-8-6-21(7-9-22)24-20-38-25-11-10-23(18-26(25)44-30(38)33-24)42-17-5-12-36-13-15-37(16-14-36)45(4,40)41/h6-11,18-20H,5,12-17H2,1-4H3,(H2,32,34,35,39).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 651.82 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 44598530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).