N,N-dimethyl-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

C20H18N4S — CID 10337695

IUPACN,N-dimethyl-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
SMILESCN(C)CCc1c2c3c(ccnc3c3scnc13)-c1ccccc1N2
InChIInChI=1S/C20H18N4S/c1-24(2)10-8-14-17-16-13(12-5-3-4-6-15(12)23-17)7-9-21-19(16)20-18(14)22-11-25-20/h3-7,9,11,23H,8,10H2,1-2H3
InChIKeyZVRJUQHDRLLDGR-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.67
Rot. Bonds3

About N,N-dimethyl-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,N-dimethyl-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 10337695) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is N,N-dimethyl-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,N-dimethyl-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 CID10337695
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC NameN,N-dimethyl-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
SMILESCN(C)CCc1c2c3c(ccnc3c3scnc13)-c1ccccc1N2
InChIInChI=1S/C20H18N4S/c1-24(2)10-8-14-17-16-13(12-5-3-4-6-15(12)23-17)7-9-21-19(16)20-18(14)22-11-25-20/h3-7,9,11,23H,8,10H2,1-2H3
InChIKeyZVRJUQHDRLLDGR-UHFFFAOYSA-N
XLogP4.67
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-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

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Related Compounds

Gsk872
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(R)-4-methyl-5-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-2-(pyridin-4-yl)thiazole
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Dercitin
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2-(4-Thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine
CID 10403598
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US11168093, Example 120a
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US11168093, Example 1
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2-(2,6-Difluorophenyl)-4-(4-piperazin-1-ylquinolin-6-yl)-1,3-thiazole
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CID 984115
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CID 156566099

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-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,N-dimethyl-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 10337695) is N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-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 CN(C)CCc1c2c3c(ccnc3c3scnc13)-c1ccccc1N2.
What is the InChIKey of N,N-dimethyl-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 ZVRJUQHDRLLDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-24(2)10-8-14-17-16-13(12-5-3-4-6-15(12)23-17)7-9-21-19(16)20-18(14)22-11-25-20/h3-7,9,11,23H,8,10H2,1-2H3.
What are the key properties of N,N-dimethyl-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,N-dimethyl-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 346.46 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-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 10337695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).