N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid

C22H22F3N5O4S — CID 155869134

IUPACN-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)c2nc3c(s2)CCN(c2ncccn2)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O2S.C2HF3O2/c1-27-15-5-3-14(4-6-15)13-23-18(26)19-24-16-7-11-25(12-8-17(16)28-19)20-21-9-2-10-22-20;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11-13H2,1H3,(H,23,26);(H,6,7)
InChIKeyWCUAGDSPYMGGOJ-UHFFFAOYSA-N
MW509.51 g/mol
LogP3.11
Rot. Bonds5

About N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155869134) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155869134
Molecular FormulaC22H22F3N5O4S
Molecular Weight509.51 g/mol
Exact Mass509.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNC(=O)c2nc3c(s2)CCN(c2ncccn2)CC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O2S.C2HF3O2/c1-27-15-5-3-14(4-6-15)13-23-18(26)19-24-16-7-11-25(12-8-17(16)28-19)20-21-9-2-10-22-20;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11-13H2,1H3,(H,23,26);(H,6,7)
InChIKeyWCUAGDSPYMGGOJ-UHFFFAOYSA-N
XLogP3.11
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-benzyl-6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155875363
6-acetyl-N-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442469
N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155876423
N-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27516864
2-N-[(3-methoxyphenyl)methyl]-6-N-propan-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
CID 97442474
N-[(4-methoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109136547
N-[(4-methoxyphenyl)methyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298248
2-[(4-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154817
N-(2-methylpropyl)-6-(pyridine-4-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155849745
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109302990
6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
CID 97442505
N-[(3-methoxyphenyl)methyl]-6-(3-methylthiophen-2-yl)sulfonyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155879415

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155869134) is N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(CNC(=O)c2nc3c(s2)CCN(c2ncccn2)CC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WCUAGDSPYMGGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S.C2HF3O2/c1-27-15-5-3-14(4-6-15)13-23-18(26)19-24-16-7-11-25(12-8-17(16)28-19)20-21-9-2-10-22-20;3-2(4,5)1(6)7/h2-6,9-10H,7-8,11-13H2,1H3,(H,23,26);(H,6,7).
What are the key properties of N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 509.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-6-pyrimidin-2-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).