21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine

C20H17Cl2N3O3S — CID 25176882

IUPAC21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine
SMILESNc1nc2cc(n1)-c1cc(c(Cl)cc1Cl)OCCOCCOc1cccc(c1)S2
InChIInChI=1S/C20H17Cl2N3O3S/c21-15-10-16(22)18-9-14(15)17-11-19(25-20(23)24-17)29-13-3-1-2-12(8-13)27-6-4-26-5-7-28-18/h1-3,8-11H,4-7H2,(H2,23,24,25)
InChIKeyWQORWIUZXQTXLF-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.97
Rot. Bonds

About 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine

21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine (PubChem CID 25176882) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine.

Molecular Properties

Compound Name21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine
PubChem CID25176882
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine
SMILESNc1nc2cc(n1)-c1cc(c(Cl)cc1Cl)OCCOCCOc1cccc(c1)S2
InChIInChI=1S/C20H17Cl2N3O3S/c21-15-10-16(22)18-9-14(15)17-11-19(25-20(23)24-17)29-13-3-1-2-12(8-13)27-6-4-26-5-7-28-18/h1-3,8-11H,4-7H2,(H2,23,24,25)
InChIKeyWQORWIUZXQTXLF-UHFFFAOYSA-N
XLogP4.97
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine?
The IUPAC name of 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine (CID 25176882) is 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine.
What is the SMILES notation for 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine?
The canonical SMILES for 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine is Nc1nc2cc(n1)-c1cc(c(Cl)cc1Cl)OCCOCCOc1cccc(c1)S2.
What is the InChIKey of 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine?
The InChIKey is WQORWIUZXQTXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c21-15-10-16(22)18-9-14(15)17-11-19(25-20(23)24-17)29-13-3-1-2-12(8-13)27-6-4-26-5-7-28-18/h1-3,8-11H,4-7H2,(H2,23,24,25).
What are the key properties of 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine?
21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine has a molecular weight of 450.35 g/mol, XLogP of 4.97, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21,23-dichloro-13,16,19-trioxa-7-thia-3,5-diazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-4-amine is sourced from PubChem (CID 25176882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).