N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C17H19N5O2S — CID 53388194

IUPACN-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCOCCOc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C17H19N5O2S/c1-23-8-9-24-15-7-3-6-14(19-15)20-17-21-16-11-10-18-22-12(11)4-2-5-13(16)25-17/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyVAJZXPZDWFRVPP-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.19
Rot. Bonds6

About N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 53388194) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

Compound NameN-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID53388194
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC NameN-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCOCCOc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C17H19N5O2S/c1-23-8-9-24-15-7-3-6-14(19-15)20-17-21-16-11-10-18-22-12(11)4-2-5-13(16)25-17/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyVAJZXPZDWFRVPP-UHFFFAOYSA-N
XLogP3.19
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine with MolForge

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Related Compounds

N-(6-methoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 46836635
N-(6-ethoxy-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 53388042
N-(6-fluoro-2-pyridinyl)-9-propan-2-yl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56643862
N-(4-(1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-5-methylthiazol-2-yl)-4-fluoropyridin-2-amine
CID 86658552
N-(4-(1-(4-methoxybenzyl)-1H-pyrazol-4-yl)-5-fluorothiazol-2-yl)-6-methylpyridin-2-amine
CID 86658559
N-(6-(fluoromethyl)pyridin-2-yl)-8-(4-methoxybenzyl)-6-(2-methoxyethyl)-4,5,6,8-tetrahydropyrazolo[3,4-b]thiazolo[4,5-d]azepin-2-amine
CID 86698369
5-fluoro-4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 87514495
8-fluoro-12-[(4-methoxyphenyl)methyl]-N-(4-methylpyrimidin-2-yl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(13),2(6),3,10-tetraen-4-amine
CID 88049458
N-(6-methoxy-2-pyridinyl)-5-methyl-4-(1H-pyrazol-4-yl)-1,3-thiazol-2-amine
CID 42646461
4-[5-(2-ethoxyphenyl)-1H-pyrazol-4-yl]-N-(4-methylpyrimidin-2-yl)-1,3-thiazol-2-amine
CID 56644695
N-[3-(4-methoxyphenyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
CID 57741258
N-[3-(3-methoxyphenyl)-5-(6-propyl-3-pyridinyl)-13-thia-3,4,11-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-12-yl]acetamide
CID 58256769

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The IUPAC name of N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 53388194) is N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.
What is the SMILES notation for N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The canonical SMILES for N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is COCCOc1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1.
What is the InChIKey of N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The InChIKey is VAJZXPZDWFRVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-23-8-9-24-15-7-3-6-14(19-15)20-17-21-16-11-10-18-22-12(11)4-2-5-13(16)25-17/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 357.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methoxyethoxy)-2-pyridinyl]-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 53388194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).