N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine

C21H26N4S — CID 10618929

IUPACN,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine
SMILESCCN(CC)CCn1nc2c3c(c(CNC)ccc31)Sc1ccccc1-2
InChIInChI=1S/C21H26N4S/c1-4-24(5-2)12-13-25-17-11-10-15(14-22-3)21-19(17)20(23-25)16-8-6-7-9-18(16)26-21/h6-11,22H,4-5,12-14H2,1-3H3
InChIKeyCLTKOUOFWPJNNU-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.23
Rot. Bonds7

About N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine

N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine (PubChem CID 10618929) has the molecular formula C21H26N4S and a molecular weight of 366.53 g/mol. Its IUPAC name is N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine
PubChem CID10618929
Molecular FormulaC21H26N4S
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC NameN,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine
SMILESCCN(CC)CCn1nc2c3c(c(CNC)ccc31)Sc1ccccc1-2
InChIInChI=1S/C21H26N4S/c1-4-24(5-2)12-13-25-17-11-10-15(14-22-3)21-19(17)20(23-25)16-8-6-7-9-18(16)26-21/h6-11,22H,4-5,12-14H2,1-3H3
InChIKeyCLTKOUOFWPJNNU-UHFFFAOYSA-N
XLogP4.23
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine?
The IUPAC name of N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine (CID 10618929) is N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine?
The canonical SMILES for N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine is CCN(CC)CCn1nc2c3c(c(CNC)ccc31)Sc1ccccc1-2.
What is the InChIKey of N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine?
The InChIKey is CLTKOUOFWPJNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S/c1-4-24(5-2)12-13-25-17-11-10-15(14-22-3)21-19(17)20(23-25)16-8-6-7-9-18(16)26-21/h6-11,22H,4-5,12-14H2,1-3H3.
What are the key properties of N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine?
N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine has a molecular weight of 366.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[10-(methylaminomethyl)-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]ethanamine is sourced from PubChem (CID 10618929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).