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

C23H28N2O2S2 — CID 92716769

IUPAC(3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1ccc(C)c(CN(C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C23H28N2O2S2/c1-15(2)18-7-9-20(10-8-18)25(12-19-11-16(3)5-6-17(19)4)23-24-21-13-29(26,27)14-22(21)28-23/h5-11,15,21-22H,12-14H2,1-4H3/t21-,22-/m0/s1
InChIKeyKEKWFCVCPLMPAE-VXKWHMMOSA-N
MW428.62 g/mol
LogP4.70
Rot. Bonds4

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

(3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (PubChem CID 92716769) has the molecular formula C23H28N2O2S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is (3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.

Molecular Properties

Compound Name(3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
PubChem CID92716769
Molecular FormulaC23H28N2O2S2
Molecular Weight428.62 g/mol
Exact Mass428.16
IUPAC Name(3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
SMILESCc1ccc(C)c(CN(C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C23H28N2O2S2/c1-15(2)18-7-9-20(10-8-18)25(12-19-11-16(3)5-6-17(19)4)23-24-21-13-29(26,27)14-22(21)28-23/h5-11,15,21-22H,12-14H2,1-4H3/t21-,22-/m0/s1
InChIKeyKEKWFCVCPLMPAE-VXKWHMMOSA-N
XLogP4.70
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3aR,6aR)-N-[(2,5-dimethylphenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2138491
(3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 6591977
(3aS,6aS)-N-[(2,5-dimethylphenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 7125861
(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 92701775
N-benzyl-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 23603802
2-(N-[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-propan-2-ylanilino)-N-(4-ethoxyphenyl)acetamide
CID 2138389
(3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 92901727
N-[(2-chloro-4-fluorophenyl)methyl]-5,5-dioxo-N-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 23603786
N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 23603716
(3aS,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 92701759
2-(N-[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-4-fluoroanilino)-N-(4-fluorophenyl)acetamide
CID 92701743

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The IUPAC name of (3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine (CID 92716769) is (3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine.
What is the SMILES notation for (3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The canonical SMILES for (3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is Cc1ccc(C)c(CN(C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c2ccc(C(C)C)cc2)c1.
What is the InChIKey of (3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
The InChIKey is KEKWFCVCPLMPAE-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H28N2O2S2/c1-15(2)18-7-9-20(10-8-18)25(12-19-11-16(3)5-6-17(19)4)23-24-21-13-29(26,27)14-22(21)28-23/h5-11,15,21-22H,12-14H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of (3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine?
(3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine has a molecular weight of 428.62 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-N-(4-propan-2-ylphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine is sourced from PubChem (CID 92716769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).