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

C19H18F3N5O4S — CID 155823429

IUPACN-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1COCc2c(-c3cccnc3)nnn2C1)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N5O2S.C2HF3O2/c23-17(14-3-5-25-11-14)19-6-12-8-22-15(10-24-9-12)16(20-21-22)13-2-1-4-18-7-13;3-2(4,5)1(6)7/h1-5,7,11-12H,6,8-10H2,(H,19,23);(H,6,7)
InChIKeyNMVQFNZSAGYJDW-UHFFFAOYSA-N
MW469.45 g/mol
LogP2.61
Rot. Bonds4

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

N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155823429) has the molecular formula C19H18F3N5O4S and a molecular weight of 469.45 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-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155823429
Molecular FormulaC19H18F3N5O4S
Molecular Weight469.45 g/mol
Exact Mass469.10
IUPAC NameN-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1COCc2c(-c3cccnc3)nnn2C1)c1ccsc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N5O2S.C2HF3O2/c23-17(14-3-5-25-11-14)19-6-12-8-22-15(10-24-9-12)16(20-21-22)13-2-1-4-18-7-13;3-2(4,5)1(6)7/h1-5,7,11-12H,6,8-10H2,(H,19,23);(H,6,7)
InChIKeyNMVQFNZSAGYJDW-UHFFFAOYSA-N
XLogP2.61
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide
CID 118743001
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide
CID 118745464
N-[(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743000
[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743622
[1-methyl-7-(pyridin-2-ylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744213
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745463
(E)-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-thiophen-2-ylprop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 155833710
N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155837268
[3-(Pyridin-2-yloxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856910
1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155863175
1-(3-pyridin-4-yl-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-2-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 171685811
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

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-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155823429) is N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid.
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-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1COCc2c(-c3cccnc3)nnn2C1)c1ccsc1.O=C(O)C(F)(F)F.
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-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NMVQFNZSAGYJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S.C2HF3O2/c23-17(14-3-5-25-11-14)19-6-12-8-22-15(10-24-9-12)16(20-21-22)13-2-1-4-18-7-13;3-2(4,5)1(6)7/h1-5,7,11-12H,6,8-10H2,(H,19,23);(H,6,7).
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-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).