ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate

C28H34FN3O4S — CID 25214995

IUPACethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1NS(=O)(=O)[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C28H34FN3O4S/c1-3-36-28(33)31-23-10-11-24-20(14-23)15-26-27(17(2)37(34,35)32-26)25(24)12-9-22-8-7-19(16-30-22)18-5-4-6-21(29)13-18/h4-9,12-13,16-17,20,23-27,32H,3,10-11,14-15H2,1-2H3,(H,31,33)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
InChIKeyBNRFLBGQOZYUJW-QHNZEKIYSA-N
MW527.66 g/mol
LogP4.76
Rot. Bonds5

About ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate

ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate (PubChem CID 25214995) has the molecular formula C28H34FN3O4S and a molecular weight of 527.66 g/mol. Its IUPAC name is ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate
PubChem CID25214995
Molecular FormulaC28H34FN3O4S
Molecular Weight527.66 g/mol
Exact Mass527.23
IUPAC Nameethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1NS(=O)(=O)[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C28H34FN3O4S/c1-3-36-28(33)31-23-10-11-24-20(14-23)15-26-27(17(2)37(34,35)32-26)25(24)12-9-22-8-7-19(16-30-22)18-5-4-6-21(29)13-18/h4-9,12-13,16-17,20,23-27,32H,3,10-11,14-15H2,1-2H3,(H,31,33)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
InChIKeyBNRFLBGQOZYUJW-QHNZEKIYSA-N
XLogP4.76
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate?
The IUPAC name of ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate (CID 25214995) is ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate?
The canonical SMILES for ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1NS(=O)(=O)[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate?
The InChIKey is BNRFLBGQOZYUJW-QHNZEKIYSA-N. The full InChI is InChI=1S/C28H34FN3O4S/c1-3-36-28(33)31-23-10-11-24-20(14-23)15-26-27(17(2)37(34,35)32-26)25(24)12-9-22-8-7-19(16-30-22)18-5-4-6-21(29)13-18/h4-9,12-13,16-17,20,23-27,32H,3,10-11,14-15H2,1-2H3,(H,31,33)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1.
What are the key properties of ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate?
ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate has a molecular weight of 527.66 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate is sourced from PubChem (CID 25214995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).