2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine

C20H24N4S — CID 10521963

IUPAC2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1nc2c3c(c(CN)ccc31)Sc1ccccc1-2
InChIInChI=1S/C20H24N4S/c1-3-23(4-2)11-12-24-16-10-9-14(13-21)20-18(16)19(22-24)15-7-5-6-8-17(15)25-20/h5-10H,3-4,11-13,21H2,1-2H3
InChIKeySTAKMRNVALWWQT-UHFFFAOYSA-N
MW352.51 g/mol
LogP3.97
Rot. Bonds6

About 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine

2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine (PubChem CID 10521963) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine
PubChem CID10521963
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCn1nc2c3c(c(CN)ccc31)Sc1ccccc1-2
InChIInChI=1S/C20H24N4S/c1-3-23(4-2)11-12-24-16-10-9-14(13-21)20-18(16)19(22-24)15-7-5-6-8-17(15)25-20/h5-10H,3-4,11-13,21H2,1-2H3
InChIKeySTAKMRNVALWWQT-UHFFFAOYSA-N
XLogP3.97
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine (CID 10521963) is 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine is CCN(CC)CCn1nc2c3c(c(CN)ccc31)Sc1ccccc1-2.
What is the InChIKey of 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine?
The InChIKey is STAKMRNVALWWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c1-3-23(4-2)11-12-24-16-10-9-14(13-21)20-18(16)19(22-24)15-7-5-6-8-17(15)25-20/h5-10H,3-4,11-13,21H2,1-2H3.
What are the key properties of 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine?
2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine has a molecular weight of 352.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(aminomethyl)-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl]-N,N-diethylethanamine is sourced from PubChem (CID 10521963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).