1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea

C25H24N6O2S — CID 163322280

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3c[nH]cc3-5)cc2)no1
InChIInChI=1S/C25H24N6O2S/c1-25(2,3)20-10-21(30-33-20)29-23(32)27-16-7-4-14(5-8-16)18-13-31-22-17-12-26-11-15(17)6-9-19(22)34-24(31)28-18/h4-5,7-8,10-13,26H,6,9H2,1-3H3,(H2,27,29,30,32)
InChIKeyOAMPOKDQUZAAKE-UHFFFAOYSA-N
MW472.57 g/mol
LogP6.09
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea (PubChem CID 163322280) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea
PubChem CID163322280
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3c[nH]cc3-5)cc2)no1
InChIInChI=1S/C25H24N6O2S/c1-25(2,3)20-10-21(30-33-20)29-23(32)27-16-7-4-14(5-8-16)18-13-31-22-17-12-26-11-15(17)6-9-19(22)34-24(31)28-18/h4-5,7-8,10-13,26H,6,9H2,1-3H3,(H2,27,29,30,32)
InChIKeyOAMPOKDQUZAAKE-UHFFFAOYSA-N
XLogP6.09
TPSA100.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea (CID 163322280) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c5c(sc4n3)CCc3c[nH]cc3-5)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea?
The InChIKey is OAMPOKDQUZAAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-25(2,3)20-10-21(30-33-20)29-23(32)27-16-7-4-14(5-8-16)18-13-31-22-17-12-26-11-15(17)6-9-19(22)34-24(31)28-18/h4-5,7-8,10-13,26H,6,9H2,1-3H3,(H2,27,29,30,32).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea has a molecular weight of 472.57 g/mol, XLogP of 6.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(10-thia-4,12,15-triazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,5,11,13-pentaen-13-yl)phenyl]urea is sourced from PubChem (CID 163322280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).