N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide

C18H21N3O3S — CID 155876423

IUPACN-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCOCC(=O)N1CCc2nc(C(=O)NCc3ccccc3)sc2CC1
InChIInChI=1S/C18H21N3O3S/c1-24-12-16(22)21-9-7-14-15(8-10-21)25-18(20-14)17(23)19-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,23)
InChIKeyROAJQLYQAJEMEW-UHFFFAOYSA-N
MW359.45 g/mol
LogP1.65
Rot. Bonds5

About N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide

N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (PubChem CID 155876423) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
PubChem CID155876423
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
SMILESCOCC(=O)N1CCc2nc(C(=O)NCc3ccccc3)sc2CC1
InChIInChI=1S/C18H21N3O3S/c1-24-12-16(22)21-9-7-14-15(8-10-21)25-18(20-14)17(23)19-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,23)
InChIKeyROAJQLYQAJEMEW-UHFFFAOYSA-N
XLogP1.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-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

Related Compounds

6-N-benzyl-2-N-(2-methylpropyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2,6-dicarboxamide
CID 97442505
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-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155875363
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]-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
N-benzyl-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 51329271
6-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97361501
6-[2-(3-methoxyphenyl)acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442513
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
1-[2-(benzylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
CID 130556955
6-[4-(methoxymethyl)benzoyl]-N,N-dimethyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 131690446
N-benzyl-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 110465518

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide (CID 155876423) is N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is COCC(=O)N1CCc2nc(C(=O)NCc3ccccc3)sc2CC1.
What is the InChIKey of N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is ROAJQLYQAJEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-24-12-16(22)21-9-7-14-15(8-10-21)25-18(20-14)17(23)19-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,19,23).
What are the key properties of N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide?
N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(2-methoxyacetyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 155876423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).