N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid

C14H20F3N3O3S — CID 171705428

IUPACN,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)c1nc2c(s1)CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3OS.C2HF3O2/c1-3-15(4-2)12(16)11-14-9-5-7-13-8-6-10(9)17-11;3-2(4,5)1(6)7/h13H,3-8H2,1-2H3;(H,6,7)
InChIKeyUBGMNCYUWKZCGN-UHFFFAOYSA-N
MW367.39 g/mol
LogP1.95
Rot. Bonds3

About N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid

N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171705428) has the molecular formula C14H20F3N3O3S and a molecular weight of 367.39 g/mol. Its IUPAC name is N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171705428
Molecular FormulaC14H20F3N3O3S
Molecular Weight367.39 g/mol
Exact Mass367.12
IUPAC NameN,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)c1nc2c(s1)CCNCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3OS.C2HF3O2/c1-3-15(4-2)12(16)11-14-9-5-7-13-8-6-10(9)17-11;3-2(4,5)1(6)7/h13H,3-8H2,1-2H3;(H,6,7)
InChIKeyUBGMNCYUWKZCGN-UHFFFAOYSA-N
XLogP1.95
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 171705428) is N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)c1nc2c(s1)CCNCC2.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UBGMNCYUWKZCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS.C2HF3O2/c1-3-15(4-2)12(16)11-14-9-5-7-13-8-6-10(9)17-11;3-2(4,5)1(6)7/h13H,3-8H2,1-2H3;(H,6,7).
What are the key properties of N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 367.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171705428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).