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

C25H28N2O2S — CID 40609579

IUPAC(1R,2S,6S,7S)-4-[4-[4-(2-methylpropyl)phenyl]-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(CC(C)C)cc4)cs3)C(=O)[C@H]12
InChIInChI=1S/C25H28N2O2S/c1-13(2)11-15-5-7-16(8-6-15)19-12-30-25(26-19)27-23(28)21-17-9-10-18(20(17)14(3)4)22(21)24(27)29/h5-8,12-13,17-18,21-22H,9-11H2,1-4H3/t17-,18+,21-,22-/m0/s1
InChIKeyJESHWTBYGPEYMA-UDKICSLYSA-N
MW420.58 g/mol
LogP5.49
Rot. Bonds4

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

(1R,2S,6S,7S)-4-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 40609579) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-[4-[4-(2-methylpropyl)phenyl]-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,7S)-4-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID40609579
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name(1R,2S,6S,7S)-4-[4-[4-(2-methylpropyl)phenyl]-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(CC(C)C)cc4)cs3)C(=O)[C@H]12
InChIInChI=1S/C25H28N2O2S/c1-13(2)11-15-5-7-16(8-6-15)19-12-30-25(26-19)27-23(28)21-17-9-10-18(20(17)14(3)4)22(21)24(27)29/h5-8,12-13,17-18,21-22H,9-11H2,1-4H3/t17-,18+,21-,22-/m0/s1
InChIKeyJESHWTBYGPEYMA-UDKICSLYSA-N
XLogP5.49
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.49
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,7S)-4-[4-[4-(2-methylpropyl)phenyl]-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,7S)-4-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 40609579) is (1R,2S,6S,7S)-4-[4-[4-(2-methylpropyl)phenyl]-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,7S)-4-[4-[4-(2-methylpropyl)phenyl]-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,7S)-4-[4-[4-(2-methylpropyl)phenyl]-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(CC(C)C)cc4)cs3)C(=O)[C@H]12.
What is the InChIKey of (1R,2S,6S,7S)-4-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is JESHWTBYGPEYMA-UDKICSLYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-13(2)11-15-5-7-16(8-6-15)19-12-30-25(26-19)27-23(28)21-17-9-10-18(20(17)14(3)4)22(21)24(27)29/h5-8,12-13,17-18,21-22H,9-11H2,1-4H3/t17-,18+,21-,22-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6S,7S)-4-[4-[4-(2-methylpropyl)phenyl]-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 420.58 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-[4-[4-(2-methylpropyl)phenyl]-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 40609579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).