4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine

C18H25N3O3S2 — CID 8962170

IUPAC4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine
SMILESCOCCNc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIInChI=1S/C18H25N3O3S2/c1-24-13-10-19-18-20-17(14-25-18)15-6-8-16(9-7-15)26(22,23)21-11-4-2-3-5-12-21/h6-9,14H,2-5,10-13H2,1H3,(H,19,20)
InChIKeyGKNCXGNEBVESAY-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.43
Rot. Bonds7

About 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine

4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine (PubChem CID 8962170) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine
PubChem CID8962170
Molecular FormulaC18H25N3O3S2
Molecular Weight395.55 g/mol
Exact Mass395.13
IUPAC Name4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine
SMILESCOCCNc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1
InChIInChI=1S/C18H25N3O3S2/c1-24-13-10-19-18-20-17(14-25-18)15-6-8-16(9-7-15)26(22,23)21-11-4-2-3-5-12-21/h6-9,14H,2-5,10-13H2,1H3,(H,19,20)
InChIKeyGKNCXGNEBVESAY-UHFFFAOYSA-N
XLogP3.43
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]propanamide
CID 1236908
3-methyl-N-{4-[4-(4-morpholinylsulfonyl)phenyl]-1,3-thiazol-2-yl}butanamide
CID 1236909
N-[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 1811788
N-[[(2R)-1-[4-(2-methoxyethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 66560481
4-(4-Piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 1285323
N-methyl-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
CID 8963138
N-(4-methylphenyl)-4-[4-(4-morpholinylsulfonyl)phenyl]-1,3-thiazol-2-amine hydrobromide
CID 2840862
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3223616
N-(2-methoxyethyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 3223632
4-(4-Phenyl-thiazol-2-yl)-piperazine-1-carbothioic acid (3-methoxy-propyl)-amide
CID 3223633
2-[(4-methylphenyl)sulfonyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3741724
N-{4-[4-(4-Fluoro-phenyl)-thiazol-2-ylamino]-cyclohexylmethyl}-methanesulfonamide
CID 44460842

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine (CID 8962170) is 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine is COCCNc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1.
What is the InChIKey of 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine?
The InChIKey is GKNCXGNEBVESAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-24-13-10-19-18-20-17(14-25-18)15-6-8-16(9-7-15)26(22,23)21-11-4-2-3-5-12-21/h6-9,14H,2-5,10-13H2,1H3,(H,19,20).
What are the key properties of 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine?
4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine has a molecular weight of 395.55 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-methoxyethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 8962170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).