2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide

C21H23N3O3S2 — CID 20874995

IUPAC2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCCc1ccccc1
InChIInChI=1S/C21H23N3O3S2/c25-20(22-11-10-15-4-2-1-3-5-15)12-16-6-8-17(9-7-16)23-21-24-18-13-29(26,27)14-19(18)28-21/h1-9,18-19H,10-14H2,(H,22,25)(H,23,24)
InChIKeyCRHIZOMSEPBTPR-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.27
Rot. Bonds6

About 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide

2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide (PubChem CID 20874995) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide
PubChem CID20874995
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCCc1ccccc1
InChIInChI=1S/C21H23N3O3S2/c25-20(22-11-10-15-4-2-1-3-5-15)12-16-6-8-17(9-7-16)23-21-24-18-13-29(26,27)14-19(18)28-21/h1-9,18-19H,10-14H2,(H,22,25)(H,23,24)
InChIKeyCRHIZOMSEPBTPR-UHFFFAOYSA-N
XLogP2.27
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide (CID 20874995) is 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide is O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCCc1ccccc1.
What is the InChIKey of 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide?
The InChIKey is CRHIZOMSEPBTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c25-20(22-11-10-15-4-2-1-3-5-15)12-16-6-8-17(9-7-16)23-21-24-18-13-29(26,27)14-19(18)28-21/h1-9,18-19H,10-14H2,(H,22,25)(H,23,24).
What are the key properties of 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide?
2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide has a molecular weight of 429.57 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 20874995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).