N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide

C28H29N5O4S — CID 130319921

IUPACN-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide
SMILESCc1noc(C)c1-c1cnc2c3ccc(NS(C)(=O)=O)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H29N5O4S/c1-17-25(18(2)37-31-17)21-15-23-26(29-16-21)22-9-10-24(32-38(3,34)35)30-28(22)33(23)27(19-7-5-4-6-8-19)20-11-13-36-14-12-20/h4-10,15-16,20,27H,11-14H2,1-3H3,(H,30,32)
InChIKeyLLQCIIWEAMMWMW-UHFFFAOYSA-N
MW531.64 g/mol
LogP5.24
Rot. Bonds6

About N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide

N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide (PubChem CID 130319921) has the molecular formula C28H29N5O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide
PubChem CID130319921
Molecular FormulaC28H29N5O4S
Molecular Weight531.64 g/mol
Exact Mass531.19
IUPAC NameN-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide
SMILESCc1noc(C)c1-c1cnc2c3ccc(NS(C)(=O)=O)nc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C28H29N5O4S/c1-17-25(18(2)37-31-17)21-15-23-26(29-16-21)22-9-10-24(32-38(3,34)35)30-28(22)33(23)27(19-7-5-4-6-8-19)20-11-13-36-14-12-20/h4-10,15-16,20,27H,11-14H2,1-3H3,(H,30,32)
InChIKeyLLQCIIWEAMMWMW-UHFFFAOYSA-N
XLogP5.24
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide?
The IUPAC name of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide (CID 130319921) is N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide?
The canonical SMILES for N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide is Cc1noc(C)c1-c1cnc2c3ccc(NS(C)(=O)=O)nc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide?
The InChIKey is LLQCIIWEAMMWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4S/c1-17-25(18(2)37-31-17)21-15-23-26(29-16-21)22-9-10-24(32-38(3,34)35)30-28(22)33(23)27(19-7-5-4-6-8-19)20-11-13-36-14-12-20/h4-10,15-16,20,27H,11-14H2,1-3H3,(H,30,32).
What are the key properties of N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide?
N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide has a molecular weight of 531.64 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]methanesulfonamide is sourced from PubChem (CID 130319921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).