2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide

C19H26N4O3S2 — CID 92634989

IUPAC2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCN([C@@H]1CCCN(CC(=O)Nc2nccs2)CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H26N4O3S2/c1-22(28(25,26)15-16-6-3-2-4-7-16)17-8-5-11-23(12-9-17)14-18(24)21-19-20-10-13-27-19/h2-4,6-7,10,13,17H,5,8-9,11-12,14-15H2,1H3,(H,20,21,24)/t17-/m1/s1
InChIKeyVXKLMRFTOHBEAQ-QGZVFWFLSA-N
MW422.58 g/mol
LogP2.40
Rot. Bonds7

About 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 92634989) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID92634989
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCN([C@@H]1CCCN(CC(=O)Nc2nccs2)CC1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H26N4O3S2/c1-22(28(25,26)15-16-6-3-2-4-7-16)17-8-5-11-23(12-9-17)14-18(24)21-19-20-10-13-27-19/h2-4,6-7,10,13,17H,5,8-9,11-12,14-15H2,1H3,(H,20,21,24)/t17-/m1/s1
InChIKeyVXKLMRFTOHBEAQ-QGZVFWFLSA-N
XLogP2.40
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 92634989) is 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide is CN([C@@H]1CCCN(CC(=O)Nc2nccs2)CC1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is VXKLMRFTOHBEAQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-22(28(25,26)15-16-6-3-2-4-7-16)17-8-5-11-23(12-9-17)14-18(24)21-19-20-10-13-27-19/h2-4,6-7,10,13,17H,5,8-9,11-12,14-15H2,1H3,(H,20,21,24)/t17-/m1/s1.
What are the key properties of 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 422.58 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[benzylsulfonyl(methyl)amino]azepan-1-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 92634989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).