13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene

C22H26N2O2S2 — CID 24801686

IUPAC13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene
SMILESc1c2nc(c3c1CCC3)SCCOCCOCCSc1nc-2cc2c1CCC2
InChIInChI=1S/C22H26N2O2S2/c1-3-15-13-19-20-14-16-4-2-6-18(16)22(24-20)28-12-10-26-8-7-25-9-11-27-21(23-19)17(15)5-1/h13-14H,1-12H2
InChIKeyVSWUXQBKTQNLAV-UHFFFAOYSA-N
MW414.60 g/mol
LogP4.35
Rot. Bonds

About 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene

13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene (PubChem CID 24801686) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene.

Molecular Properties

Compound Name13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene
PubChem CID24801686
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC Name13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene
SMILESc1c2nc(c3c1CCC3)SCCOCCOCCSc1nc-2cc2c1CCC2
InChIInChI=1S/C22H26N2O2S2/c1-3-15-13-19-20-14-16-4-2-6-18(16)22(24-20)28-12-10-26-8-7-25-9-11-27-21(23-19)17(15)5-1/h13-14H,1-12H2
InChIKeyVSWUXQBKTQNLAV-UHFFFAOYSA-N
XLogP4.35
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene with MolForge

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Related Compounds

1-methylsulfanyl-3-(1-methylsulfanyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 397514
1-methylsulfonyl-3-(1-methylsulfonyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 397520
1-(methylsulfonyl)-3-[1-(methylsulfonyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine
CID 397521
13-Oxa-10,16-dithia-24,25-diazapentacyclo[15.6.1.12,9.04,8.018,22]pentacosa-1(24),2(25),3,8,17,22-hexaene
CID 101460141
13,16,19-Trioxa-10,22-dithia-30,31-diazapentacyclo[21.6.1.12,9.04,8.024,28]hentriaconta-1(30),2(31),3,8,23,28-hexaene
CID 101460142
13,16,19,22-Tetraoxa-10,25-dithia-33,34-diazapentacyclo[24.6.1.12,9.04,8.027,31]tetratriaconta-1(33),2(34),3,8,26,31-hexaene
CID 101460143
1-propan-2-ylsulfanyl-3-(1-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 1810982
1-methylsulfanyl-3-(6-methylsulfanyl-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 11551010
1-methylsulfonyl-3-(6-methylsulfonyl-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 11646038
1-propan-2-ylsulfanyl-3-(1-propan-2-ylsulfanyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine
CID 11840207
10,13-Dioxa-7,16-dithia-21,22-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene
CID 24799249
13,16-Dioxa-10lambda4,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene 10-oxide
CID 49783378

Frequently Asked Questions

What is the IUPAC name of 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene?
The IUPAC name of 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene (CID 24801686) is 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene.
What is the SMILES notation for 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene?
The canonical SMILES for 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene is c1c2nc(c3c1CCC3)SCCOCCOCCSc1nc-2cc2c1CCC2.
What is the InChIKey of 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene?
The InChIKey is VSWUXQBKTQNLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-3-15-13-19-20-14-16-4-2-6-18(16)22(24-20)28-12-10-26-8-7-25-9-11-27-21(23-19)17(15)5-1/h13-14H,1-12H2.
What are the key properties of 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene?
13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene has a molecular weight of 414.60 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16-dioxa-10,19-dithia-27,28-diazapentacyclo[18.6.1.12,9.04,8.021,25]octacosa-1(27),2(28),3,8,20,25-hexaene is sourced from PubChem (CID 24801686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).