(1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C24H26N2O2S — CID 98336419

IUPAC(1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(c3nc(-c4ccc(C)cc4C)c(C)s3)C(=O)[C@H]12
InChIInChI=1S/C24H26N2O2S/c1-11(2)18-16-8-9-17(18)20-19(16)22(27)26(23(20)28)24-25-21(14(5)29-24)15-7-6-12(3)10-13(15)4/h6-7,10,16-17,19-20H,8-9H2,1-5H3/t16-,17-,19-,20-/m0/s1
InChIKeyWHIOHBGYSHOOBF-ZULIPRJHSA-N
MW406.55 g/mol
LogP5.22
Rot. Bonds2

About (1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 98336419) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID98336419
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name(1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(c3nc(-c4ccc(C)cc4C)c(C)s3)C(=O)[C@H]12
InChIInChI=1S/C24H26N2O2S/c1-11(2)18-16-8-9-17(18)20-19(16)22(27)26(23(20)28)24-25-21(14(5)29-24)15-7-6-12(3)10-13(15)4/h6-7,10,16-17,19-20H,8-9H2,1-5H3/t16-,17-,19-,20-/m0/s1
InChIKeyWHIOHBGYSHOOBF-ZULIPRJHSA-N
XLogP5.22
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 98336419) is (1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC(C)=C1[C@@H]2CC[C@@H]1[C@@H]1C(=O)N(c3nc(-c4ccc(C)cc4C)c(C)s3)C(=O)[C@H]12.
What is the InChIKey of (1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is WHIOHBGYSHOOBF-ZULIPRJHSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-11(2)18-16-8-9-17(18)20-19(16)22(27)26(23(20)28)24-25-21(14(5)29-24)15-7-6-12(3)10-13(15)4/h6-7,10,16-17,19-20H,8-9H2,1-5H3/t16-,17-,19-,20-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 406.55 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 98336419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).