N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide

C17H17N5O2S — CID 118745464

IUPACN-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCC1COCc2c(-c3cccnc3)nnn2C1)c1cccs1
InChIInChI=1S/C17H17N5O2S/c23-17(15-4-2-6-25-15)19-7-12-9-22-14(11-24-10-12)16(20-21-22)13-3-1-5-18-8-13/h1-6,8,12H,7,9-11H2,(H,19,23)
InChIKeyOJWJDOQJXZTFPW-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.98
Rot. Bonds4

About N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide

N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide (PubChem CID 118745464) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide
PubChem CID118745464
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC NameN-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCC1COCc2c(-c3cccnc3)nnn2C1)c1cccs1
InChIInChI=1S/C17H17N5O2S/c23-17(15-4-2-6-25-15)19-7-12-9-22-14(11-24-10-12)16(20-21-22)13-3-1-5-18-8-13/h1-6,8,12H,7,9-11H2,(H,19,23)
InChIKeyOJWJDOQJXZTFPW-UHFFFAOYSA-N
XLogP1.98
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide (CID 118745464) is N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide is O=C(NCC1COCc2c(-c3cccnc3)nnn2C1)c1cccs1.
What is the InChIKey of N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide?
The InChIKey is OJWJDOQJXZTFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c23-17(15-4-2-6-25-15)19-7-12-9-22-14(11-24-10-12)16(20-21-22)13-3-1-5-18-8-13/h1-6,8,12H,7,9-11H2,(H,19,23).
What are the key properties of N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide?
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118745464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).