4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide

C19H26N4O4S2 — CID 92693679

IUPAC4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C19H26N4O4S2/c24-18(20-6-1-7-23-8-10-27-11-9-23)14-2-4-15(5-3-14)21-19-22-16-12-29(25,26)13-17(16)28-19/h2-5,16-17H,1,6-13H2,(H,20,24)(H,21,22)/t16-,17-/m0/s1
InChIKeyJPMNAQBVADOKQQ-IRXDYDNUSA-N
MW438.58 g/mol
LogP0.82
Rot. Bonds6

About 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide

4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 92693679) has the molecular formula C19H26N4O4S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID92693679
Molecular FormulaC19H26N4O4S2
Molecular Weight438.58 g/mol
Exact Mass438.14
IUPAC Name4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C(NCCCN1CCOCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C19H26N4O4S2/c24-18(20-6-1-7-23-8-10-27-11-9-23)14-2-4-15(5-3-14)21-19-22-16-12-29(25,26)13-17(16)28-19/h2-5,16-17H,1,6-13H2,(H,20,24)(H,21,22)/t16-,17-/m0/s1
InChIKeyJPMNAQBVADOKQQ-IRXDYDNUSA-N
XLogP0.82
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide with MolForge

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Related Compounds

1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-(methylamino)-N-(3-morpholin-4-ylpropyl)benzamide
CID 62167538
4-(chloromethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168028
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 71708502
4-bromo-N-(3-morpholin-4-ylpropyl)benzamide
CID 2298646
N-(3-morpholin-4-ylpropyl)-4-phenylmethoxybenzamide
CID 17459626
2-N,5-N-bis(3-morpholin-4-ylpropyl)pyridine-2,5-dicarboxamide
CID 4595283
4-(2-methylpropyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 59001075
N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 46369246
3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171
4-(imidazol-1-ylmethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 38103395
4-[(4-methylpiperidin-1-yl)methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 92682310

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide (CID 92693679) is 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide is O=C(NCCCN1CCOCC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1.
What is the InChIKey of 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is JPMNAQBVADOKQQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N4O4S2/c24-18(20-6-1-7-23-8-10-27-11-9-23)14-2-4-15(5-3-14)21-19-22-16-12-29(25,26)13-17(16)28-19/h2-5,16-17H,1,6-13H2,(H,20,24)(H,21,22)/t16-,17-/m0/s1.
What are the key properties of 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide?
4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 438.58 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 92693679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).