[6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C19H24F3N5O3S — CID 155853075

IUPAC[6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCc3nc(C(=O)N4CCCC4)sc3CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-20-11-13(10-18-20)12-21-8-4-14-15(5-9-21)24-16(19-14)17(23)22-6-2-3-7-22;3-2(4,5)1(6)7/h10-11H,2-9,12H2,1H3;(H,6,7)
InChIKeyUEOYSCMXQQSWSR-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.35
Rot. Bonds3

About [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155853075) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155853075
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name[6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCc3nc(C(=O)N4CCCC4)sc3CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.C2HF3O2/c1-20-11-13(10-18-20)12-21-8-4-14-15(5-9-21)24-16(19-14)17(23)22-6-2-3-7-22;3-2(4,5)1(6)7/h10-11H,2-9,12H2,1H3;(H,6,7)
InChIKeyUEOYSCMXQQSWSR-UHFFFAOYSA-N
XLogP2.35
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

morpholin-4-yl-[6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]methanone
CID 97389075
[9-[(1-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118743687
N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696661
[6-(furan-3-ylmethyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-morpholin-4-ylmethanone
CID 97462048
[7-benzyl-2-(dimethylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155840130
N,N-dimethyl-6-[(1-methylimidazol-2-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155849666
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155854559
6-benzyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442519
pyridin-3-yl-[2-(pyrrolidine-1-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]methanone
CID 97442557
(4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514771
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743153
7-[(1-methylpyrazol-4-yl)methyl]-1-prop-2-enyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one;2,2,2-trifluoroacetic acid
CID 155825925

Frequently Asked Questions

What is the IUPAC name of [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155853075) is [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCc3nc(C(=O)N4CCCC4)sc3CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UEOYSCMXQQSWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/c1-20-11-13(10-18-20)12-21-8-4-14-15(5-9-21)24-16(19-14)17(23)22-6-2-3-7-22;3-2(4,5)1(6)7/h10-11H,2-9,12H2,1H3;(H,6,7).
What are the key properties of [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1-methylpyrazol-4-yl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).