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

C21H23N3O3S2 — CID 22588472

IUPAC4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1
InChIInChI=1S/C21H23N3O3S2/c1-14(15-5-3-2-4-6-15)11-22-20(25)16-7-9-17(10-8-16)23-21-24-18-12-29(26,27)13-19(18)28-21/h2-10,14,18-19H,11-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyJLZYPLVYZZMXAJ-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.90
Rot. Bonds5

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

4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide (PubChem CID 22588472) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide.

Molecular Properties

Compound Name4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide
PubChem CID22588472
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1
InChIInChI=1S/C21H23N3O3S2/c1-14(15-5-3-2-4-6-15)11-22-20(25)16-7-9-17(10-8-16)23-21-24-18-12-29(26,27)13-19(18)28-21/h2-10,14,18-19H,11-13H2,1H3,(H,22,25)(H,23,24)
InChIKeyJLZYPLVYZZMXAJ-UHFFFAOYSA-N
XLogP2.90
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide?
The IUPAC name of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide (CID 22588472) is 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide.
What is the SMILES notation for 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide?
The canonical SMILES for 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide is CC(CNC(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)c1ccccc1.
What is the InChIKey of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide?
The InChIKey is JLZYPLVYZZMXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-14(15-5-3-2-4-6-15)11-22-20(25)16-7-9-17(10-8-16)23-21-24-18-12-29(26,27)13-19(18)28-21/h2-10,14,18-19H,11-13H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide?
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide has a molecular weight of 429.57 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylpropyl)benzamide is sourced from PubChem (CID 22588472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).