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

C16H16N4O3S — CID 131652429

IUPACN-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide
SMILESO=C(NCC1COCc2c(-c3ccsc3)nnn2C1)c1ccco1
InChIInChI=1S/C16H16N4O3S/c21-16(14-2-1-4-23-14)17-6-11-7-20-13(9-22-8-11)15(18-19-20)12-3-5-24-10-12/h1-5,10-11H,6-9H2,(H,17,21)
InChIKeyQHIKYMWVPBKAJO-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.18
Rot. Bonds4

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

N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide (PubChem CID 131652429) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide
PubChem CID131652429
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC NameN-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide
SMILESO=C(NCC1COCc2c(-c3ccsc3)nnn2C1)c1ccco1
InChIInChI=1S/C16H16N4O3S/c21-16(14-2-1-4-23-14)17-6-11-7-20-13(9-22-8-11)15(18-19-20)12-3-5-24-10-12/h1-5,10-11H,6-9H2,(H,17,21)
InChIKeyQHIKYMWVPBKAJO-UHFFFAOYSA-N
XLogP2.18
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide (CID 131652429) is N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide is O=C(NCC1COCc2c(-c3ccsc3)nnn2C1)c1ccco1.
What is the InChIKey of N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide?
The InChIKey is QHIKYMWVPBKAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c21-16(14-2-1-4-23-14)17-6-11-7-20-13(9-22-8-11)15(18-19-20)12-3-5-24-10-12/h1-5,10-11H,6-9H2,(H,17,21).
What are the key properties of N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide?
N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide has a molecular weight of 344.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-thiophen-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 131652429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).