22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine

C21H21N3O2S — CID 57383471

IUPAC22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine
SMILESCc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCO2
InChIInChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22)23-19)27-17-6-4-5-15(11-17)25-9-2-3-10-26-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,23,24)
InChIKeyZRQBUFWZLIUDMG-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.74
Rot. Bonds

About 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine

22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine (PubChem CID 57383471) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine.

Molecular Properties

Compound Name22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine
PubChem CID57383471
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine
SMILESCc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCO2
InChIInChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22)23-19)27-17-6-4-5-15(11-17)25-9-2-3-10-26-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,23,24)
InChIKeyZRQBUFWZLIUDMG-UHFFFAOYSA-N
XLogP4.74
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine?
The IUPAC name of 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine (CID 57383471) is 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine.
What is the SMILES notation for 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine?
The canonical SMILES for 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine is Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCO2.
What is the InChIKey of 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine?
The InChIKey is ZRQBUFWZLIUDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-7-8-16-12-18(14)19-13-20(24-21(22)23-19)27-17-6-4-5-15(11-17)25-9-2-3-10-26-16/h4-8,11-13H,2-3,9-10H2,1H3,(H2,22,23,24).
What are the key properties of 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine?
22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine has a molecular weight of 379.49 g/mol, XLogP of 4.74, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methyl-13,18-dioxa-7-thia-3,5-diazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-4-amine is sourced from PubChem (CID 57383471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).