N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine

C17H19N5OS — CID 97406544

IUPACN-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine
SMILESc1cc(CNC[C@H]2COCc3c(-c4ccsc4)nnn3C2)ccn1
InChIInChI=1S/C17H19N5OS/c1-4-18-5-2-13(1)7-19-8-14-9-22-16(11-23-10-14)17(20-21-22)15-3-6-24-12-15/h1-6,12,14,19H,7-11H2/t14-/m1/s1
InChIKeyJZTLYCOJZDOYSC-CQSZACIVSA-N
MW341.44 g/mol
LogP2.34
Rot. Bonds5

About N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine

N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine (PubChem CID 97406544) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine
PubChem CID97406544
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC NameN-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine
SMILESc1cc(CNC[C@H]2COCc3c(-c4ccsc4)nnn3C2)ccn1
InChIInChI=1S/C17H19N5OS/c1-4-18-5-2-13(1)7-19-8-14-9-22-16(11-23-10-14)17(20-21-22)15-3-6-24-12-15/h1-6,12,14,19H,7-11H2/t14-/m1/s1
InChIKeyJZTLYCOJZDOYSC-CQSZACIVSA-N
XLogP2.34
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine?
The IUPAC name of N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine (CID 97406544) is N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine?
The canonical SMILES for N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine is c1cc(CNC[C@H]2COCc3c(-c4ccsc4)nnn3C2)ccn1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine?
The InChIKey is JZTLYCOJZDOYSC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-4-18-5-2-13(1)7-19-8-14-9-22-16(11-23-10-14)17(20-21-22)15-3-6-24-12-15/h1-6,12,14,19H,7-11H2/t14-/m1/s1.
What are the key properties of N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine?
N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine has a molecular weight of 341.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-1-[(7R)-3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methanamine is sourced from PubChem (CID 97406544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).