(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

C21H24N2O3S2 — CID 6591977

IUPAC(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
SMILESCOc1cccc(N(Cc2cc(C)ccc2C)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1
InChIInChI=1S/C21H24N2O3S2/c1-14-7-8-15(2)16(9-14)11-23(17-5-4-6-18(10-17)26-3)21-22-19-12-28(24,25)13-20(19)27-21/h4-10,19-20H,11-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyKVXIGLPKYOBABF-PMACEKPBSA-N
MW416.57 g/mol
LogP3.59
Rot. Bonds4

About (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

(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 (PubChem CID 6591977) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6591977
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name(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
SMILESCOc1cccc(N(Cc2cc(C)ccc2C)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1
InChIInChI=1S/C21H24N2O3S2/c1-14-7-8-15(2)16(9-14)11-23(17-5-4-6-18(10-17)26-3)21-22-19-12-28(24,25)13-20(19)27-21/h4-10,19-20H,11-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyKVXIGLPKYOBABF-PMACEKPBSA-N
XLogP3.59
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(N(Cc2cc(C)ccc2C)C2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1.
What is the InChIKey of (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?
The InChIKey is KVXIGLPKYOBABF-PMACEKPBSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-14-7-8-15(2)16(9-14)11-23(17-5-4-6-18(10-17)26-3)21-22-19-12-28(24,25)13-20(19)27-21/h4-10,19-20H,11-13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.57 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6591977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).