methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate

C12H19N3O4S2 — CID 43624502

IUPACmethyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NS(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C12H19N3O4S2/c1-19-11(16)8-10-9-20-12(13-10)14-21(17,18)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H,13,14)
InChIKeyNZKIBDRUMMMDQP-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.39
Rot. Bonds5

About methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate

methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 43624502) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate
PubChem CID43624502
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Namemethyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NS(=O)(=O)N2CCCCCC2)n1
InChIInChI=1S/C12H19N3O4S2/c1-19-11(16)8-10-9-20-12(13-10)14-21(17,18)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H,13,14)
InChIKeyNZKIBDRUMMMDQP-UHFFFAOYSA-N
XLogP1.39
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(methoxycarbonylsulfamoylamino)-1,3-thiazol-4-yl]acetate
CID 114465423
methyl 2-[2-[(4-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 43624510
methyl 2-[2-(diethylsulfamoylamino)-1,3-thiazol-4-yl]acetate
CID 43624505
methyl 2-[2-(2-methoxyethylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 55014446
methyl 2-[2-(cyclopent-3-ene-1-carbonylamino)-1,3-thiazol-4-yl]acetate
CID 64766673
methyl 2-[2-(thiophen-2-ylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 43624509
methyl 2-[2-(benzylsulfonylamino)-1,3-thiazol-4-yl]acetate
CID 43624515
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]piperidine-1-sulfonamide
CID 64558487
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]azepane-1-sulfonamide
CID 64556904
methyl 2-[2-[(3-bromophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
CID 43624485
methyl 2-[2-[(2-methylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 61354731
methyl 2-[4-(piperidin-1-ylsulfonylamino)pyrazol-1-yl]acetate
CID 61017871

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate (CID 43624502) is methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NS(=O)(=O)N2CCCCCC2)n1.
What is the InChIKey of methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is NZKIBDRUMMMDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-19-11(16)8-10-9-20-12(13-10)14-21(17,18)15-6-4-2-3-5-7-15/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate?
methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 333.44 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(azepan-1-ylsulfonylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 43624502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).