2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole

C28H17N5O2S — CID 140690395

IUPAC2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole
SMILESCn1cnc(-c2csc3cc4c5ccccc5n(-c5nc6c(-c7ccccc7)coc6o5)c4nc23)c1
InChIInChI=1S/C28H17N5O2S/c1-32-12-21(29-15-32)20-14-36-23-11-18-17-9-5-6-10-22(17)33(26(18)30-24(20)23)28-31-25-19(13-34-27(25)35-28)16-7-3-2-4-8-16/h2-15H,1H3
InChIKeyXIRVIYKAHWZFFT-UHFFFAOYSA-N
MW487.54 g/mol
LogP7.20
Rot. Bonds3

About 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole

2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole (PubChem CID 140690395) has the molecular formula C28H17N5O2S and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole.

Molecular Properties

Compound Name2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole
PubChem CID140690395
Molecular FormulaC28H17N5O2S
Molecular Weight487.54 g/mol
Exact Mass487.11
IUPAC Name2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole
SMILESCn1cnc(-c2csc3cc4c5ccccc5n(-c5nc6c(-c7ccccc7)coc6o5)c4nc23)c1
InChIInChI=1S/C28H17N5O2S/c1-32-12-21(29-15-32)20-14-36-23-11-18-17-9-5-6-10-22(17)33(26(18)30-24(20)23)28-31-25-19(13-34-27(25)35-28)16-7-3-2-4-8-16/h2-15H,1H3
InChIKeyXIRVIYKAHWZFFT-UHFFFAOYSA-N
XLogP7.20
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole with MolForge

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Related Compounds

12-(1-methylimidazol-4-yl)-8-(3-pyridin-2-ylfuro[2,3-b]furan-5-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaene
CID 140690077
4-phenyl-6-pyridin-2-ylindolo[2,3-b]quinoline
CID 157124966
5,7-bis[6-(6-phenyl-2-pyridinyl)-2-pyridinyl]indolo[2,3-b]carbazole
CID 58570110
5,7-bis(6-phenyl-2-pyridinyl)indolo[2,3-b]carbazole
CID 58038356
5-(8-phenylquinoxalin-5-yl)benzo[b]carbazole
CID 139361603
5-(6-phenyl-2-pyridinyl)-11-(6-pyridin-2-yl-2-pyridinyl)indolo[3,2-b]carbazole
CID 118504611
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzofuro[3,2-b]carbazole
CID 163515985
9-(4-methyl-2,5-diphenylphenyl)carbazole
CID 167659525
9-(4-carbazol-9-yl-2-methyl-5-phenylphenyl)carbazole
CID 118944224
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,5-diphenylphenyl]carbazole
CID 140903092
9-[6-[6-[6-(6-carbazol-9-yl-2-pyridinyl)-4-phenyl-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]carbazole
CID 138513651
CID 140690110
CID 140690110

Frequently Asked Questions

What is the IUPAC name of 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole?
The IUPAC name of 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole (CID 140690395) is 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole.
What is the SMILES notation for 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole?
The canonical SMILES for 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole is Cn1cnc(-c2csc3cc4c5ccccc5n(-c5nc6c(-c7ccccc7)coc6o5)c4nc23)c1.
What is the InChIKey of 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole?
The InChIKey is XIRVIYKAHWZFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N5O2S/c1-32-12-21(29-15-32)20-14-36-23-11-18-17-9-5-6-10-22(17)33(26(18)30-24(20)23)28-31-25-19(13-34-27(25)35-28)16-7-3-2-4-8-16/h2-15H,1H3.
What are the key properties of 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole?
2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole has a molecular weight of 487.54 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(1-methylimidazol-4-yl)-14-thia-8,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-yl]-6-phenylfuro[3,2-d][1,3]oxazole is sourced from PubChem (CID 140690395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).