2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone

C19H25N3O3S2 — CID 6591931

IUPAC2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone
SMILESO=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCCCCC1
InChIInChI=1S/C19H25N3O3S2/c23-18(22-9-3-1-2-4-10-22)11-14-5-7-15(8-6-14)20-19-21-16-12-27(24,25)13-17(16)26-19/h5-8,16-17H,1-4,9-13H2,(H,20,21)/t16-,17-/m0/s1
InChIKeyMJXJXOVVTALJLC-IRXDYDNUSA-N
MW407.56 g/mol
LogP2.31
Rot. Bonds3

About 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone

2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone (PubChem CID 6591931) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone
PubChem CID6591931
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone
SMILESO=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCCCCC1
InChIInChI=1S/C19H25N3O3S2/c23-18(22-9-3-1-2-4-10-22)11-14-5-7-15(8-6-14)20-19-21-16-12-27(24,25)13-17(16)26-19/h5-8,16-17H,1-4,9-13H2,(H,20,21)/t16-,17-/m0/s1
InChIKeyMJXJXOVVTALJLC-IRXDYDNUSA-N
XLogP2.31
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]ethanone
CID 18559439
2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 95394838
N-butan-2-yl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
CID 53337879
[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone
CID 20875070
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-pentylbenzamide
CID 4176379
[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2141241
[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20874977
2-[4-[(4-chlorophenyl)methylamino]phenyl]-1-piperidin-1-ylethanone
CID 170159866
2-[4-(benzylamino)phenyl]-1-pyrrolidin-1-ylethanone
CID 42852689
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 22588467
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336
3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]-4-methylbenzamide
CID 41111211

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone (CID 6591931) is 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone is O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCCCCC1.
What is the InChIKey of 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone?
The InChIKey is MJXJXOVVTALJLC-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c23-18(22-9-3-1-2-4-10-22)11-14-5-7-15(8-6-14)20-19-21-16-12-27(24,25)13-17(16)26-19/h5-8,16-17H,1-4,9-13H2,(H,20,21)/t16-,17-/m0/s1.
What are the key properties of 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone?
2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone has a molecular weight of 407.56 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 6591931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).