N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine

C19H16N4S — CID 14428509

IUPACN-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine
SMILESCNCCc1c2c3c(ccnc3c3scnc13)-c1ccccc1N2
InChIInChI=1S/C19H16N4S/c1-20-8-6-13-16-15-12(11-4-2-3-5-14(11)23-16)7-9-21-18(15)19-17(13)22-10-24-19/h2-5,7,9-10,20,23H,6,8H2,1H3
InChIKeyMARHCJRZNAJNBA-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.33
Rot. Bonds3

About N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine

N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine (PubChem CID 14428509) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine
PubChem CID14428509
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC NameN-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine
SMILESCNCCc1c2c3c(ccnc3c3scnc13)-c1ccccc1N2
InChIInChI=1S/C19H16N4S/c1-20-8-6-13-16-15-12(11-4-2-3-5-14(11)23-16)7-9-21-18(15)19-17(13)22-10-24-19/h2-5,7,9-10,20,23H,6,8H2,1H3
InChIKeyMARHCJRZNAJNBA-UHFFFAOYSA-N
XLogP4.33
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine?
The IUPAC name of N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine (CID 14428509) is N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine?
The canonical SMILES for N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine is CNCCc1c2c3c(ccnc3c3scnc13)-c1ccccc1N2.
What is the InChIKey of N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine?
The InChIKey is MARHCJRZNAJNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-20-8-6-13-16-15-12(11-4-2-3-5-14(11)23-16)7-9-21-18(15)19-17(13)22-10-24-19/h2-5,7,9-10,20,23H,6,8H2,1H3.
What are the key properties of N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine?
N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine has a molecular weight of 332.43 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine is sourced from PubChem (CID 14428509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).