13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

C26H26N6O2S2 — CID 1257444

IUPAC13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCc5nc6ccccc6[nH]5)ncnc4c23)CO1
InChIInChI=1S/C26H26N6O2S2/c1-26(2)11-15-16(12-34-26)23(32-7-9-33-10-8-32)31-24-20(15)21-22(36-24)25(28-14-27-21)35-13-19-29-17-5-3-4-6-18(17)30-19/h3-6,14H,7-13H2,1-2H3,(H,29,30)
InChIKeyFRWMGRUQNIWCCT-UHFFFAOYSA-N
MW518.67 g/mol
LogP5.10
Rot. Bonds4

About 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene

13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (PubChem CID 1257444) has the molecular formula C26H26N6O2S2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.

Molecular Properties

Compound Name13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
PubChem CID1257444
Molecular FormulaC26H26N6O2S2
Molecular Weight518.67 g/mol
Exact Mass518.16
IUPAC Name13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCc5nc6ccccc6[nH]5)ncnc4c23)CO1
InChIInChI=1S/C26H26N6O2S2/c1-26(2)11-15-16(12-34-26)23(32-7-9-33-10-8-32)31-24-20(15)21-22(36-24)25(28-14-27-21)35-13-19-29-17-5-3-4-6-18(17)30-19/h3-6,14H,7-13H2,1-2H3,(H,29,30)
InChIKeyFRWMGRUQNIWCCT-UHFFFAOYSA-N
XLogP5.10
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The IUPAC name of 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene (CID 1257444) is 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene.
What is the SMILES notation for 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The canonical SMILES for 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCc5nc6ccccc6[nH]5)ncnc4c23)CO1.
What is the InChIKey of 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
The InChIKey is FRWMGRUQNIWCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S2/c1-26(2)11-15-16(12-34-26)23(32-7-9-33-10-8-32)31-24-20(15)21-22(36-24)25(28-14-27-21)35-13-19-29-17-5-3-4-6-18(17)30-19/h3-6,14H,7-13H2,1-2H3,(H,29,30).
What are the key properties of 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene?
13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene has a molecular weight of 518.67 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1H-benzimidazol-2-ylmethylsulfanyl)-4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene is sourced from PubChem (CID 1257444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).