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

C18H14N4S — CID 10403598

IUPAC2-(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
SMILESNCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
InChIInChI=1S/C18H14N4S/c19-7-5-12-15-14-11(10-3-1-2-4-13(10)22-15)6-8-20-16(14)17-18(12)23-9-21-17/h1-4,6,8-9,22H,5,7,19H2
InChIKeyXQGLKIJVEQNZIJ-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.07
Rot. Bonds2

About 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

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 (PubChem CID 10403598) has the molecular formula C18H14N4S and a molecular weight of 318.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID10403598
Molecular FormulaC18H14N4S
Molecular Weight318.40 g/mol
Exact Mass318.09
IUPAC Name2-(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
SMILESNCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2
InChIInChI=1S/C18H14N4S/c19-7-5-12-15-14-11(10-3-1-2-4-13(10)22-15)6-8-20-16(14)17-18(12)23-9-21-17/h1-4,6,8-9,22H,5,7,19H2
InChIKeyXQGLKIJVEQNZIJ-UHFFFAOYSA-N
XLogP4.07
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

Kuanoniamine D
CID 10067080
Kuanoniamine C
CID 397485
N-Deacetylshermilamine B
CID 46849171
(E)-2-methyl-N-[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)ethyl]but-2-enamide
CID 73355237
Dehydrokuanoniamine B
CID 10431121
PFKFB3 kinase Inhibitor 69
CID 122690758
Kuanoniamine E
CID 11047370
4-Thia-6,11,19-triazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
CID 44551646
Ripk2-IN-5
CID 169494490
Kuanoniamine F
CID 10905504
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2.
What is the InChIKey of 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?
The InChIKey is XQGLKIJVEQNZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c19-7-5-12-15-14-11(10-3-1-2-4-13(10)22-15)6-8-20-16(14)17-18(12)23-9-21-17/h1-4,6,8-9,22H,5,7,19H2.
What are the key properties of 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?
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 has a molecular weight of 318.40 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10403598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).