N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine

C24H24N4S — CID 24858011

IUPACN,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine
SMILESCCN(CC)CCN1c2nc3ccccc3cc2Sc2cc3ccccc3nc21
InChIInChI=1S/C24H24N4S/c1-3-27(4-2)13-14-28-23-21(15-17-9-5-7-11-19(17)25-23)29-22-16-18-10-6-8-12-20(18)26-24(22)28/h5-12,15-16H,3-4,13-14H2,1-2H3
InChIKeyXDKDBQZAQPTXME-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.73
Rot. Bonds5

About N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine

N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine (PubChem CID 24858011) has the molecular formula C24H24N4S and a molecular weight of 400.55 g/mol. Its IUPAC name is N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine
PubChem CID24858011
Molecular FormulaC24H24N4S
Molecular Weight400.55 g/mol
Exact Mass400.17
IUPAC NameN,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine
SMILESCCN(CC)CCN1c2nc3ccccc3cc2Sc2cc3ccccc3nc21
InChIInChI=1S/C24H24N4S/c1-3-27(4-2)13-14-28-23-21(15-17-9-5-7-11-19(17)25-23)29-22-16-18-10-6-8-12-20(18)26-24(22)28/h5-12,15-16H,3-4,13-14H2,1-2H3
InChIKeyXDKDBQZAQPTXME-UHFFFAOYSA-N
XLogP5.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine?
The IUPAC name of N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine (CID 24858011) is N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine.
What is the SMILES notation for N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine?
The canonical SMILES for N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine is CCN(CC)CCN1c2nc3ccccc3cc2Sc2cc3ccccc3nc21.
What is the InChIKey of N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine?
The InChIKey is XDKDBQZAQPTXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S/c1-3-27(4-2)13-14-28-23-21(15-17-9-5-7-11-19(17)25-23)29-22-16-18-10-6-8-12-20(18)26-24(22)28/h5-12,15-16H,3-4,13-14H2,1-2H3.
What are the key properties of N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine?
N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine has a molecular weight of 400.55 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)ethanamine is sourced from PubChem (CID 24858011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).