2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole

C22H22N6OS2 — CID 1111994

IUPAC2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole
SMILESCC1(C)Cc2c(sc3ncn4nc(CSc5nc6ccccc6o5)nc4c23)C(C)(C)N1
InChIInChI=1S/C22H22N6OS2/c1-21(2)9-12-16-18-25-15(10-30-20-24-13-7-5-6-8-14(13)29-20)26-28(18)11-23-19(16)31-17(12)22(3,4)27-21/h5-8,11,27H,9-10H2,1-4H3
InChIKeyVBNNSGOGAFSHQJ-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.93
Rot. Bonds3

About 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole

2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 1111994) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole
PubChem CID1111994
Molecular FormulaC22H22N6OS2
Molecular Weight450.59 g/mol
Exact Mass450.13
IUPAC Name2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole
SMILESCC1(C)Cc2c(sc3ncn4nc(CSc5nc6ccccc6o5)nc4c23)C(C)(C)N1
InChIInChI=1S/C22H22N6OS2/c1-21(2)9-12-16-18-25-15(10-30-20-24-13-7-5-6-8-14(13)29-20)26-28(18)11-23-19(16)31-17(12)22(3,4)27-21/h5-8,11,27H,9-10H2,1-4H3
InChIKeyVBNNSGOGAFSHQJ-UHFFFAOYSA-N
XLogP4.93
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole (CID 1111994) is 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole is CC1(C)Cc2c(sc3ncn4nc(CSc5nc6ccccc6o5)nc4c23)C(C)(C)N1.
What is the InChIKey of 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is VBNNSGOGAFSHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-21(2)9-12-16-18-25-15(10-30-20-24-13-7-5-6-8-14(13)29-20)26-28(18)11-23-19(16)31-17(12)22(3,4)27-21/h5-8,11,27H,9-10H2,1-4H3.
What are the key properties of 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole?
2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 450.59 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-4-yl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 1111994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).