2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile

C20H18N8OS — CID 68699258

IUPAC2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2cccc(-c3nn[nH]n3)c2)c(C#N)c1C1CCCCO1
InChIInChI=1S/C20H18N8OS/c21-9-14-17(16-6-1-2-7-29-16)15(10-22)20(24-18(14)23)30-11-12-4-3-5-13(8-12)19-25-27-28-26-19/h3-5,8,16H,1-2,6-7,11H2,(H2,23,24)(H,25,26,27,28)
InChIKeyNTPMHMPMXWPZNO-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.12
Rot. Bonds5

About 2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile

2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 68699258) has the molecular formula C20H18N8OS and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile
PubChem CID68699258
Molecular FormulaC20H18N8OS
Molecular Weight418.49 g/mol
Exact Mass418.13
IUPAC Name2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCc2cccc(-c3nn[nH]n3)c2)c(C#N)c1C1CCCCO1
InChIInChI=1S/C20H18N8OS/c21-9-14-17(16-6-1-2-7-29-16)15(10-22)20(24-18(14)23)30-11-12-4-3-5-13(8-12)19-25-27-28-26-19/h3-5,8,16H,1-2,6-7,11H2,(H2,23,24)(H,25,26,27,28)
InChIKeyNTPMHMPMXWPZNO-UHFFFAOYSA-N
XLogP3.12
TPSA150.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 68699258) is 2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2cccc(-c3nn[nH]n3)c2)c(C#N)c1C1CCCCO1.
What is the InChIKey of 2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
The InChIKey is NTPMHMPMXWPZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8OS/c21-9-14-17(16-6-1-2-7-29-16)15(10-22)20(24-18(14)23)30-11-12-4-3-5-13(8-12)19-25-27-28-26-19/h3-5,8,16H,1-2,6-7,11H2,(H2,23,24)(H,25,26,27,28).
What are the key properties of 2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile?
2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 418.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(oxan-2-yl)-6-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 68699258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).