14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C21H26N4OS2 — CID 3734059

IUPAC14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCCc1nc2sc3c(NCC4CCCO4)nc(SC)nc3c2c2c1CCC2
InChIInChI=1S/C21H26N4OS2/c1-3-6-15-13-8-4-9-14(13)16-17-18(28-20(16)23-15)19(25-21(24-17)27-2)22-11-12-7-5-10-26-12/h12H,3-11H2,1-2H3,(H,22,24,25)
InChIKeyAJFGMWSLCWFFMR-UHFFFAOYSA-N
MW414.60 g/mol
LogP4.99
Rot. Bonds6

About 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 3734059) has the molecular formula C21H26N4OS2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound Name14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID3734059
Molecular FormulaC21H26N4OS2
Molecular Weight414.60 g/mol
Exact Mass414.15
IUPAC Name14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCCc1nc2sc3c(NCC4CCCO4)nc(SC)nc3c2c2c1CCC2
InChIInChI=1S/C21H26N4OS2/c1-3-6-15-13-8-4-9-14(13)16-17-18(28-20(16)23-15)19(25-21(24-17)27-2)22-11-12-7-5-10-26-12/h12H,3-11H2,1-2H3,(H,22,24,25)
InChIKeyAJFGMWSLCWFFMR-UHFFFAOYSA-N
XLogP4.99
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 3734059) is 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CCCc1nc2sc3c(NCC4CCCO4)nc(SC)nc3c2c2c1CCC2.
What is the InChIKey of 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is AJFGMWSLCWFFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS2/c1-3-6-15-13-8-4-9-14(13)16-17-18(28-20(16)23-15)19(25-21(24-17)27-2)22-11-12-7-5-10-26-12/h12H,3-11H2,1-2H3,(H,22,24,25).
What are the key properties of 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 414.60 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylsulfanyl-N-(oxolan-2-ylmethyl)-7-propyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 3734059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).