N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine

C24H30N6O3S — CID 134293482

IUPACN-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine
SMILESCNc1nc2ccccc2n1-c1nc2c(c(C3(SC)CCOCC3)n1)OCCC1COCCN21
InChIInChI=1S/C24H30N6O3S/c1-25-22-26-17-5-3-4-6-18(17)30(22)23-27-20(24(34-2)8-12-31-13-9-24)19-21(28-23)29-10-14-32-15-16(29)7-11-33-19/h3-6,16H,7-15H2,1-2H3,(H,25,26)
InChIKeyDRUKSDUGJFVOJR-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.21
Rot. Bonds4

About N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine

N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine (PubChem CID 134293482) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine
PubChem CID134293482
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC NameN-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine
SMILESCNc1nc2ccccc2n1-c1nc2c(c(C3(SC)CCOCC3)n1)OCCC1COCCN21
InChIInChI=1S/C24H30N6O3S/c1-25-22-26-17-5-3-4-6-18(17)30(22)23-27-20(24(34-2)8-12-31-13-9-24)19-21(28-23)29-10-14-32-15-16(29)7-11-33-19/h3-6,16H,7-15H2,1-2H3,(H,25,26)
InChIKeyDRUKSDUGJFVOJR-UHFFFAOYSA-N
XLogP3.21
TPSA86.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine?
The IUPAC name of N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine (CID 134293482) is N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine.
What is the SMILES notation for N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine?
The canonical SMILES for N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine is CNc1nc2ccccc2n1-c1nc2c(c(C3(SC)CCOCC3)n1)OCCC1COCCN21.
What is the InChIKey of N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine?
The InChIKey is DRUKSDUGJFVOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-25-22-26-17-5-3-4-6-18(17)30(22)23-27-20(24(34-2)8-12-31-13-9-24)19-21(28-23)29-10-14-32-15-16(29)7-11-33-19/h3-6,16H,7-15H2,1-2H3,(H,25,26).
What are the key properties of N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine?
N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine has a molecular weight of 482.61 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[6-(4-methylsulfanyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-trien-4-yl]benzimidazol-2-amine is sourced from PubChem (CID 134293482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).