(3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine

C22H26N2O2S2 — CID 92716723

IUPAC(3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1cc(C)cc(N(Cc2cc(C)ccc2C)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1
InChIInChI=1S/C22H26N2O2S2/c1-14-5-6-17(4)18(8-14)11-24(19-9-15(2)7-16(3)10-19)22-23-20-12-28(25,26)13-21(20)27-22/h5-10,20-21H,11-13H2,1-4H3/t20-,21+/m1/s1
InChIKeyMTPJUPVXEHBGJH-RTWAWAEBSA-N
MW414.60 g/mol
LogP4.20
Rot. Bonds3

About (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine

(3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (PubChem CID 92716723) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound Name(3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
PubChem CID92716723
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC Name(3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1cc(C)cc(N(Cc2cc(C)ccc2C)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1
InChIInChI=1S/C22H26N2O2S2/c1-14-5-6-17(4)18(8-14)11-24(19-9-15(2)7-16(3)10-19)22-23-20-12-28(25,26)13-21(20)27-22/h5-10,20-21H,11-13H2,1-4H3/t20-,21+/m1/s1
InChIKeyMTPJUPVXEHBGJH-RTWAWAEBSA-N
XLogP4.20
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The IUPAC name of (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (CID 92716723) is (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The canonical SMILES for (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is Cc1cc(C)cc(N(Cc2cc(C)ccc2C)C2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1.
What is the InChIKey of (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The InChIKey is MTPJUPVXEHBGJH-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-14-5-6-17(4)18(8-14)11-24(19-9-15(2)7-16(3)10-19)22-23-20-12-28(25,26)13-21(20)27-22/h5-10,20-21H,11-13H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
(3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine has a molecular weight of 414.60 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 92716723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).